3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid ethylester | 113502-46-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid ethylester
• 英文别名: ethyl 1-phenyl-3-methyl-1H-pyrazole-4-carboxylate；ethoxycarbonyl-4 methyl-3 phenyl-1 pyrazole；ethoxycarbonyl-4 methyl-1 pyrazole；ethyl 3-methyl-1-phenyl-1H-pyrazole-4-carboxylate；ethyl 3-methyl-1-phenylpyrazole-4-carboxylate
• CAS: 113502-46-8
• 化学式: C₁₃H₁₄N₂O₂
• mdl: MFCD19103575
• 分子量: 230.266
• InChiKey: HUSYDQBISBQGTN-UHFFFAOYSA-N

物化性质

• 熔点：
  50 °C
• 沸点：
  338.1±22.0 °C(Predicted)
• 密度：
  1.13±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  44.1
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2933199090

反应信息

• 作为反应物：
  描述：

  3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid ethylester 生成 3-甲基-1-苯基-1H-吡唑-4-羧酸
  参考文献：
  名称：

  AMIDE COMPOUNDS AND MEDICINAL USE THEREOF

  摘要：

  公开号：

  EP1176140B1
• 作为产物：
  描述：

  5-乙酰基尿嘧啶 在 盐酸 作用下， 以 水 为溶剂， 反应 26.5h， 生成 3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid ethylester
  参考文献：
  名称：

  Bajnati, Abdelilah; Hubert-Habart, Michel, Bulletin de la Societe Chimique de France, 1988, # 3, p. 540 - 547

  摘要：

  DOI：

文献信息

• [EN] PROCESS FOR THE REGIOSELECTIVE SYNTHESIS OF PYRAZOLES<br/>[FR] PROCÉDÉ DE SYNTHÈSE RÉGIOSÉLECTIVE DES PYRAZOLES
  申请人：ISAGRO SPA

  公开号：WO2015097658A1

  公开（公告）日：2015-07-02

  A process is described for the synthesis of pyrazoles having general formula (I) which comprises the steps of mixing a compound having general formula (II) and a 1,2-disubstituted hydrazine having general formula (III) to form a reaction intermediate having general formula (IV) and the reaction mixture obtained in step i), in an acid environment, cyclizes to form a pyrazole having general formula (I), according to reaction scheme 1 Scheme 1.

  描述了一种合成具有通式(I)的吡唑的过程，包括以下步骤：混合具有通式(II)的化合物和具有通式(III)的1,2-二取代肼，形成具有通式(IV)的反应中间体，以及在酸性环境中，步骤i)得到的反应混合物环化生成具有通式(I)的吡唑，反应方案1如下。
• Reaction of hydrazones derived from active methylene compounds with Vilsmeier–Haack reagent
  作者：Sergey P. Ivonin、Bohdan B. Kurpil’、Oleksandr O. Grygorenko、Dmitry M. Volochnyuk

  DOI：10.1007/s00706-014-1293-7

  日期：2014.12

  ester, nitrile, triphenylphosphonium, and phthalimide moieties were evaluated. It was found that electron-withdrawing and steric effects provided by the substituent at α position strongly influenced the regioselectivity of the reaction. Increasing mesomeric electron-withdrawing effect of this group favors the formation of functionalized 1,3,4-trisubstituted pyrazoles as compared to 1,3-disubstituted

  摘要研究了衍生自活性亚甲基化合物的与Vilsmeier-Haack试剂的反应。评价了具有砜，酯，腈，三苯基phosph和邻苯二甲酰亚胺基团的化合物。发现由α位上的取代基提供的吸电子和空间效应强烈影响反应的区域选择性。与1，3-二取代的吡唑-4-甲醛相比，该基团的介晶吸电子作用的增加有利于官能化的1,3,4-三取代的吡唑的形成。相反，增强的位阻和降低的吸电子效应使平衡向1，3-二取代的吡唑-4-甲醛释放。其他因素，例如the氮原子上的取代基以及试剂比例， 图形概要
• ETHEREAL OXYGEN ATOM-CONTAINING PERFLUOROALKYL GROUP-SUBSTITUTED PYRAZOLE RING COMPOUND AND METHOD FOR ITS PRODUCTION
  申请人：ASAHI GLASS COMPANY, LIMITED

  公开号：US20160295864A1

  公开（公告）日：2016-10-13

  To provide a pyrazole derivative having a superior fluorinated substituent, which is useful for pharmaceutical products or agricultural chemicals having pharmacological activities, and a method for its production. A compound represented by the following formula (A), wherein R f is a C 2-19 perfluoroalkyl group having ethereal oxygen atom(s) inserted between carbon-carbon atoms of the group, and the total number of carbon atoms and oxygen atoms in R f being from 3 to 20, one of Q 1 and Q 2 is a hydrogen atom, and the other is a phenyl group, or a phenyl group in which at least one hydrogen atom in the phenyl group is each independently substituted by a halogen atom, and one of A 1 and A 2 is a nitrogen atom, and the other is a nitrogen atom to which R 1 is bonded.

  提供一种具有优越氟代取代基的吡唑衍生物，适用于具有药理活性的制药产品或农用化学品，并提供其生产方法。所述化合物由以下式（A）表示，其中Rf是具有乙醚氧原子插入其碳-碳原子之间的C2-19全氟烷基基团，Rf中的碳原子和氧原子的总数为3至20，Q1和Q2中的一个是氢原子，另一个是苯基，或者至少一个苯基中的氢原子各自独立地被卤素原子取代，A1和A2中的一个是氮原子，另一个是与R1键合的氮原子。
• Inhibitors of factor Xa with a neutral P1 specificity group
  申请人：——

  公开号：US20030092740A1

  公开（公告）日：2003-05-15

  The present application describes inhibitors of factor Xa with a neutral P1 specificity group of formula I: 1 or pharmaceutically acceptable salt forms thereof, wherein R and E may be groups such as methoxy and halo.

  本申请描述了具有中性P1特异性基团的因子Xa抑制剂，其化学式为I:1或其药学上可接受的盐形式，其中R和E可以是甲氧基和卤素等基团。
• PYRROLIDINYL UREA, PYRROLIDINYL THIOUREA AND PYRROLIDINYL GUANIDINE COMPOUNDS AS TRKA KINASE INHIBITORS
  申请人：Allen Shelley

  公开号：US20150166564A1

  公开（公告）日：2015-06-18

  Compounds of Formula I: or stereoisomers, tautomers, or pharmaceutically acceptable salts, or solvates or prodrugs thereof, where R 1 , R 2 , R a , R b , R c , R d , X, Y, B, and Ring C are as defined herein, and wherein the Y—B moiety and the NH—C(═X)—NH moiety are in the trans configuration, are inhibitors of TrkA kinase and are useful in the treatment of diseases which can be treated with a TrkA kinase inhibitor such as pain, cancer, inflammation, neurodegenerative diseases and certain infectious diseases.

  化合物I的公式：或其立体异构体、互变异构体、药学上可接受的盐、溶剂或前药，其中R1、R2、Ra、Rb、Rc、Rd、X、Y、B和环C的定义如本文所述，其中Y-B基团和NH-C（═X）-NH基团处于反式构象，是TrkA激酶的抑制剂，可用于治疗可以通过TrkA激酶抑制剂治疗的疾病，例如疼痛、癌症、炎症、神经退行性疾病和某些传染病。