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5-(4-氯苯基)-1-(2,4-二氯苯基)-4-甲基-1H-吡唑-3-羧酸乙酯 | 158941-22-1

分子结构分类

有机化合物 - 有机杂环化合物 - 唑类

中文名称

5-(4-氯苯基)-1-(2,4-二氯苯基)-4-甲基-1H-吡唑-3-羧酸乙酯

中文别名

5-对氯苯基-1-(2,4-二氯苯基)-4-甲基-1H-吡唑-3-甲酸乙酯

英文名称

ethyl 1-(2,4-dichlorophenyl)-4-methyl-5-(4-chlorophenyl)-1H-pyrazole-3-carboxylate

英文别名

ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carboxylate；ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate

5-(4-氯苯基)-1-(2,4-二氯苯基)-4-甲基-1H-吡唑-3-羧酸乙酯化学式

CAS

158941-22-1

化学式

C₁₉H₁₅Cl₃N₂O₂

mdl

——

分子量

409.699

InChiKey

HLDURSRJCIWNKA-UHFFFAOYSA-N

BEILSTEIN

——

EINECS

——

物化性质

熔点：

120-121 °C
沸点：

522.3±50.0 °C(Predicted)
密度：

1.37±0.1 g/cm3(Predicted)

计算性质

辛醇/水分配系数(LogP)：

6.4
重原子数：

26
可旋转键数：

5
环数：

3.0
sp3杂化的碳原子比例：

0.16
拓扑面积：

44.1
氢给体数：

0
氢受体数：

3

安全信息

海关编码：

2933199090

SDS

SDS：e669a006896fc7f42a52385726eafc67

查看

上下游信息

上游原料

中文名称	英文名称	CAS号	化学式	分子量
——	5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carbonyl chloride	168273-05-0	C₁₇H₁₀Cl₄N₂O	400.091
——	ethyl 1-(2,4-dichlorophenyl)-4-methyl-5-(((trifluoromethyl)sulphonyl)oxy)-1H-pyrazole-3-carboxylate	869192-36-9	C₁₄H₁₁Cl₂F₃N₂O₅S	447.219
——	5-(4-chloro-phenyl)-4-methyl-1H-pyrazole-3-carboxylic acid ethyl ester	192702-54-8	C₁₃H₁₃ClN₂O₂	264.711

下游产品

中文名称	英文名称	CAS号	化学式	分子量
——	methyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carboxylate	168272-78-4	C₁₈H₁₃Cl₃N₂O₂	395.672
——	ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-formyl-1H-pyrazole-3-carboxylate	1174629-25-4	C₁₉H₁₃Cl₃N₂O₃	423.683
1-(2,4-二氯苯基)-5-对氯苯基-4-甲基-吡唑-3-甲酸	rimonabant acid	162758-35-2	C₁₇H₁₁Cl₃N₂O₂	381.646
——	ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)-1H-pyrazole-3-carboxylate	917081-44-8	C₁₉H₁₅Cl₃N₂O₃	425.699
——	ethyl 4-(bromomethyl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-1H-pyrazole-3-carboxylate	168272-91-1	C₁₉H₁₄BrCl₃N₂O₂	488.595
——	5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)-1H-pyrazole-3-carboxylic acid	191612-17-6	C₁₇H₁₁Cl₃N₂O₃	397.645
——	[2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazol-3-yl]methoxy]acetic acid	1279856-18-6	C₁₉H₁₅Cl₃N₂O₃	425.699
——	[2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazol-3-yl]methoxy]propionic acid	1279828-77-1	C₂₀H₁₇Cl₃N₂O₃	439.726
——	[2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazol-3-yl]methoxy]butyric acid	1279843-80-9	C₂₁H₁₉Cl₃N₂O₃	453.752
——	[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazol-3-yl]methanol	857855-71-1	C₁₇H₁₃Cl₃N₂O	367.662
——	5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carboxaldehyde	913624-97-2	C₁₇H₁₁Cl₃N₂O	365.646
5-(4-氯苯基)-1-(2,4-二氯苯基)-4-甲基-1H-吡唑-3-羧酰胺	5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carboxamide	614726-85-1	C₁₇H₁₂Cl₃N₃O	380.661
——	5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carbonyl chloride	168273-05-0	C₁₇H₁₀Cl₄N₂O	400.091
——	5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carbohydrazide	443141-90-0	C₁₇H₁₃Cl₃N₄O	395.675
——	5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(1-hydroxy-2,2,2-trifluoroethyl)-4-methyl-1H-pyrazole	1430408-27-7	C₁₈H₁₂Cl₃F₃N₂O	435.66
——	5-(4-chloro-phenyl)-1-(2,4-dichloro-phenyl)-4-methyl-1H-pyrazole-3-carboxylic acid benzotriazol-1-yl ester	952734-87-1	C₂₃H₁₄Cl₃N₅O₂	498.755
——	1-[5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-cyclohexylethanol	1430408-11-9	C₂₄H₂₅Cl₃N₂O	463.834
——	5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carbonitrile	681179-07-7	C₁₇H₁₀Cl₃N₃	362.646
——	5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-3-(1-oxo-2,2,2-trifluoroethyl)-1H-pyrazole	1430408-29-9	C₁₈H₁₀Cl₃F₃N₂O	433.644
——	4-{[5-(4-chloro-phenyl)-1-(2,4-dichloro-phenyl)-4-methyl-1H-pyrazole-3-carbonyl]-amino}-butyric acid methyl ester	917080-41-2	C₂₂H₂₀Cl₃N₃O₃	480.778
——	5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-hexadecyl-4-methyl-1H-pyrazole-3-carboxamide	614727-40-1	C₃₃H₄₄Cl₃N₃O	605.091
——	N-(7-aminoheptyl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carboxamide	1338604-42-4	C₂₄H₂₇Cl₃N₄O	493.864
——	N,N'-heptan-1,7-diylbis[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-1H-pyrazole-3-carboxamide]	1440338-15-7	C₄₁H₃₆Cl₆N₆O₂	857.494
——	3-(bromomethyl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole	913624-95-0	C₁₇H₁₂BrCl₃N₂	430.559
——	5-(4-chlorophenyl)-N-cyclopropyl-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carboxamide	1020810-09-6	C₂₀H₁₆Cl₃N₃O	420.726
——	1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-cyclohexylethanone	1047670-30-3	C₂₄H₂₃Cl₃N₂O	461.818
——	N-(1-oleyl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carboxamide	1093108-07-6	C₃₅H₄₆Cl₃N₃O	631.129
——	5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[7-(propionylamino)heptyl]-1H-pyrazole-3-carboxamide	1440337-84-7	C₂₇H₃₁Cl₃N₄O₂	549.928
——	O-4332	1291067-90-7	C₂₄H₂₅Cl₃N₄O₂	507.847
——	CHASR	158940-64-8	C₂₃H₂₂Cl₃N₃O	462.806
——	5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(4-methylcyclohexyl)-1H-pyrazol-3-carboxamide	1291067-92-9	C₂₄H₂₄Cl₃N₃O	476.833
利莫那班	rimonabant	168273-06-1	C₂₂H₂₁Cl₃N₄O	463.794
——	5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(4-methylpiperazin-1-yl)-1H-pyrazole-3-carboxamide	953758-69-5	C₂₂H₂₂Cl₃N₅O	478.809
——	N-((1r,3r,5r,7r)-adamantan-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carboxamide	158940-63-7	C₂₇H₂₆Cl₃N₃O	514.882
——	5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(4-hydroxyphenyl)-4-methyl-1H-pyrazole-3-carboxamide	1334412-21-3	C₂₃H₁₆Cl₃N₃O₂	472.758
——	5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(3-hydroxyphenyl)-4-methyl-1H-pyrazole-3-carboxamide	1334412-19-9	C₂₃H₁₆Cl₃N₃O₂	472.758
——	N-methoxy-N-methyl-1-(2,4-dichlorophenyl)-5-(4-chlorophenyl)-4-methyl-1H-pyrazole-3-carboxamide	1047670-24-5	C₁₉H₁₆Cl₃N₃O₂	424.714
——	CHMSAR	——	C₂₄H₂₄Cl₃N₃O	476.833
——	diethyl [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazol-3-yl]hydroxymethylphosphonate	1430408-22-2	C₂₁H₂₂Cl₃N₂O₄P	503.749
——	4-(aminomethyl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide	1429242-21-6	C₂₂H₂₂Cl₃N₅O	478.809
——	5-(4-chloro-phenyl)-1-(2,4-dichloro-phenyl)-4-hydroxymethyl-1H-pyrazole-3-carboxylic acid cyclohexylamide	917081-45-9	C₂₃H₂₂Cl₃N₃O₂	478.806
——	1-((5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazol-3-yl)methyl)-4,4-dimethyl-1,4-azasilinane	1637443-33-4	C₂₃H₂₆Cl₃N₃Si	478.924
——	ethyl 2-(3-(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carboxamido)phenoxy)-2-methylpropanoate	1334412-20-2	C₂₉H₂₆Cl₃N₃O₄	586.902
——	5-(4-chlorophenyl)-3-[(E)-2-cyclohexyl-1-fluoroethenyl]-1-(2,4-dichlorophenyl)-4-methylpyrazole	1430408-14-2	C₂₄H₂₂Cl₃FN₂	463.809
——	5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(piperidin-1-yl)-4-((pyrrolidine-1-sulfonamido)methyl)-1H-pyrazole-3-carboxamide	1429241-60-0	C₂₆H₂₉Cl₃N₆O₃S	611.98
——	diethyl [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazol-3-yl]fluoromethylphosphonate	1430408-24-4	C₂₁H₂₁Cl₃FN₂O₃P	505.741

反应信息

作为反应物：

描述：

5-(4-氯苯基)-1-(2,4-二氯苯基)-4-甲基-1H-吡唑-3-羧酸乙酯在盐酸、氢氧化钾、氯化亚砜、水、三乙胺作用下，以甲醇、乙醚、二氯甲烷、甲苯为溶剂，反应 9.0h，生成盐酸利莫那班

参考文献：

名称：

[EN] POLYMORPHIC FORM OF RIMONABANT HYDROCHLORIDE AND PROCESSES FOR PREPARATION THEREOF
[FR] FORME POLYMORPHIQUE DE L'HYDROCHLORURE DE RIMONABANT ET SES PROCÉDÉS DE FABRICATION

摘要：

公开号：

WO2008130630A4
作为产物：

描述：

2,4-二氯苯肼盐酸盐在硫酸作用下，以乙醇、水为溶剂，反应 19.17h，生成 5-(4-氯苯基)-1-(2,4-二氯苯基)-4-甲基-1H-吡唑-3-羧酸乙酯

参考文献：

名称：

WO2007/121466

摘要：

公开号：

点击查看最新优质反应信息

文献信息

Trimethylaluminium mediated amide bond formation in a continuous flow microreactor as key to the synthesis of rimonabant and efaproxiral

作者：Tomas Gustafsson、Fritiof Pontén、Peter H. Seeberger

DOI：10.1039/b719603b

日期：——

A safe, functional-group-tolerant and high-throughput version of the trimethylaluminium mediated amide bond formation reaction has been developed in a microreactor system; rimonabant and efaproxiral were prepared to illustrate the utility of the method.

在微反应器系统中，开发了一种安全、官能团耐受性强且高通量的三甲基铝介导的酰胺键形成反应版本；以利莫那班和依法罗西拉为例，展示了该方法的应用效果。
Heteroaryl-Pyrazole Derivatives as Cannabinoid CB1 Receptor Antagonists

申请人：LEE Jinhwa

公开号：US20080081812A1

公开（公告）日：2008-04-03

A heteroaryl-pyrazole compound of formula (I) or a pharmaceutically acceptable salt thereof is effective as a cannabinoid CB 1 receptor inverse agonist or antagonist, which is useful for preventing or treating obesity and obesity-related metabolic disorders. The present invention also provides a method for preparing the inventive heteroaryl-pyrasole compounds or a pharmaceutically acceptable salt thereof, a pharmaceutical composition containing same, and a method for preventing or treating obesity and obesity-related metabolic disorders.

一种异芳基-吡唑化合物，其公式为(I)或其药用可接受盐，可作为大麻素CB1受体的反向激动剂或拮抗剂，用于预防或治疗肥胖及其相关代谢紊乱。本发明还提供了制备本发明的异芳基-吡唑化合物或其药用可接受盐的方法，包含该化合物的药物组合物，以及用于预防或治疗肥胖及其相关代谢紊乱的方法。
‘One-pot’ synthesis of 4-substituted 1,5-diaryl-1H-pyrazole-3-carboxylates via lithium tert-butoxide-mediated sterically hindered Claisen condensation and Knorr reaction

作者：Jian-An Jiang、Wei-Bin Huang、Jiao-Jiao Zhai、Hong-Wei Liu、Qi Cai、Liu-Xin Xu、Wei Wang、Ya-Fei Ji

DOI：10.1016/j.tet.2012.11.012

日期：2013.1

A concise ‘one-pot’ synthesis of a variety of 4-substituted 1,5-diaryl-1H-pyrazole-3-carboxylates has been developed in moderate to good yields with excellent regioselectivity. Less cost lithium tert-butoxide has been identified as a base for sterically hindered Claisen condensation to efficiently generate the labile 3-substituted 4-aryl-2,4-diketoesters. Furthermore, extensive studies lead to a ‘one-pot’

已经开发了一种简单的“一锅法”合成的各种4-取代的1,5-二芳基-1 H-吡唑-3-羧酸酯，具有中等到良好的产率，具有出色的区域选择性。成本较低的叔丁醇锂已被确定为空间受阻克莱森（Claisen）缩合反应的碱，可有效生成不稳定的3-取代的4-芳基-2,4-二酮酸酯。此外，广泛的研究通过克莱森缩合反应和克诺尔反应相结合而合成“有价值的4-取代的1,5-二芳基-1 H-吡唑-3-羧酸酯”的“一锅法”工艺。
Imidazol-4-one and Imidazole-4-thione Compounds

申请人：Shia Kak-Shan

公开号：US20100113546A1

公开（公告）日：2010-05-06

Imidazol-4-one or imidazole-4-thione compounds of formula (I): wherein X, R 1 , R 2 , R 3 , R 4 , R 5 , and R 6 are defined herein. Also disclosed is a method for treating a cannabinoid receptor-mediated disorder with these compounds.

咪唑-4-酮或咪唑-4-硫酮化合物的化学式（I）：其中X，R1，R2，R3，R4，R5和R6在此定义。还揭示了使用这些化合物治疗大麻素受体介导的疾病的方法。
[EN] SUBSTITUTED PYRAZOLE COMPOUNDS AS CB1 RECEPTOR ANTAGONISTS AND USES THEREOF<br/>[FR] COMPOSÉS PYRAZOLE SUBSTITUÉS COMME ANTAGONISTES DU RÉCEPTEUR CB1 ET LEURS UTILISATIONS

申请人：PIRAMAL ENTPR LTD

公开号：WO2015162452A1

公开（公告）日：2015-10-29

The present invention relates to compounds of formula 1, or isotopic forms, stereoisomers, tautomers, pharmaceutically acceptable salts, solvates, polymorphs, prodrugs, S-oxides or N-oxides thereof, and processes for their preparation. The invention further relates to pharmaceutical compositions containing the compounds; and use of the compounds of formula 1 and the pharmaceutical compositions comprising the compounds in the treatment of diseases or disorders mediated by cannabinoid 1 (CB1) receptors.

本发明涉及公式1的化合物，或其同位素形式、立体异构体、互变异构体、药学上可接受的盐、溶剂合物、多型体、前药、S-氧化物或N-氧化物，以及它们的制备方法。该发明还涉及含有这些化合物的药物组合物；以及公式1的化合物和含有这些化合物的药物组合物在治疗由大麻素1（CB1）受体介导的疾病或障碍中的用途。