3-氧代-2-苯基-2,3-二氢-1H-吡唑-4-羧酸乙酯 | 88585-32-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 3-氧代-2-苯基-2,3-二氢-1H-吡唑-4-羧酸乙酯
• 英文名称: 4-ethoxycarbonyl-1-phenyl-3-pyrazolin-5-one
• 英文别名: 3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxylic acid ethyl ester；3-Oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-carbonsaeure-aethylester；3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxylic acid ethyl ester；ethyl 3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxylate；1-Phenyl-4-aethoxycarbonyl-5-oxo-pyrazolin-3；ethyl 3-oxo-2-phenyl-1H-pyrazole-4-carboxylate
• CAS: 88585-32-4
• 化学式: C₁₂H₁₂N₂O₃
• mdl: MFCD01241677
• 分子量: 232.239
• InChiKey: RWFAFMVYYSHQLZ-UHFFFAOYSA-N

物化性质

• 溶解度：
  30.2 [ug/mL]

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  58.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-氧代-2-苯基-2,3-二氢-1H-吡唑-4-羧酸乙酯 在 sodium hydroxide 、 盐酸 作用下， 以 乙醇 、 水 为溶剂， 生成 1-苯基-1H-吡唑-5(4h)-酮
  参考文献：
  名称：

  [EN] ACSS2 INHIBITORS AND METHODS OF USE THEREOF
  [FR] INHIBITEURS D'ACSS2 ET LEURS PROCÉDÉS D'UTILISATION

  摘要：

  本发明涉及一种新型ACSS2抑制剂，具有抗癌治疗、治疗酗酒和病毒感染（例如CMV）的活性，以及其制备的组合物和方法，以及用于治疗病毒感染、酗酒、酒精性脂肪肝（ASH）、非酒精性脂肪肝（NASH）、肥胖/体重增加、焦虑、抑郁、创伤后应激障碍、炎症/自身免疫疾病和多种类型的癌症，包括转移性癌症、晚期癌症和耐药癌症的用途。

  公开号：

  WO2019097515A1
• 作为产物：
  描述：

  (phenylhydrazono-methyl)-malonic acid diethyl ester 生成 3-氧代-2-苯基-2,3-二氢-1H-吡唑-4-羧酸乙酯
  参考文献：
  名称：

  Claisen; Haase, Chemische Berichte, 1895, vol. 28, p. 37

  摘要：

  DOI：

文献信息

• A direct preparation of 2-aryl-4-ethoxycarbonyl-3- pyrazolin-5-ones from aryl hydrazines
  作者：Andrew W. Taylor、Richard T. Cook

  DOI：10.1016/s0040-4020(01)89994-4

  日期：1987.1

  Aryl hydrazines (1) possessing an electron-withdrawing substituent on the phenyl ring, on treatment with diethyl (ethoxymethylene)malonate in ethanolic sodium ethoxide solution, have directly afforded 2-aryl-4-ethoxy-carbonyl-3-pyrazolin-5-ones (4). Spectroscopic evidence is presented to differentiate these compounds (4) from their 1-aryl isomers (3).

  在乙醇乙醇钠溶液中用（乙氧基亚甲基）丙二酸二乙酯处理后，在苯环上具有吸电子取代基的芳基肼（1）直接得到2-芳基-4-乙氧基-羰基-3-吡唑啉-5-酮（4）。光谱学证据表明，这些化合物（4）和其1-芳基异构体（3）有所区别。
• .beta.-lactam antibacterial agents and compositions containing them
  申请人：Beecham Group p.l.c.

  公开号：US04537886A1

  公开（公告）日：1985-08-27

  A compound of formula (1) or a pharmaceutically acceptable salt or in vivo hydrolysable ester thereof: ##STR1## wherein R.sup.1 is phenyl, substituted phenyl or a 5- or 6-membered heterocyclic ring containing up to three heteroatoms selected from oxygen, sulphur or nitrogen, optionally substituted with hydroxy, amino, halogen or C.sub.1-6 alkoxy; X represents; ##STR2## wherein R.sup.Y is methyl or acetyl; R.sup.2 and R.sup.3 may be the same or different and each is hydrogen, an aryl group, a heterocyclyl group or a C.sub.1-6 alkyl group optionally substituted by an aryl group or a heterocyclyl group; and R.sup.4 is hydrogen, a C.sub.1-6 alkylcarbonyl group, an aryl group, a heterocyclyl group, a C.sub.1-6 alkyl group optionally substituted by an aryl group or a heterocyclyl group; R.sup.5 represents, hydrogen, methoxy or --NHCHO; and Y is: ##STR3## wherein Y.sup.1 is oxygen, sulphur or --CH.sub.2 -- and Z represents hydrogen, halogen or an organic group such as C.sub.1-4 alkoxy, --CH.sub.2 Q or --CH.dbd.CH--Q wherein Q represents hydrogen, halogen, hydroxy, mercepto, cyano, carboxy, carbamoyloxy carboxylic ester, C.sub.1-4 alkyloxy, acyloxy, aryl, a heterocyclyl group bonded via carbon, a heterocyclylthio group or a nitrogen containing heterocyclic group bonded via nitrogen.

  式（1）的化合物或其药学上可接受的盐或体内水解酯： 其中，R1为苯基，取代苯基或含有最多三个氧、硫或氮的5-或6元杂环环，可选地取代羟基、氨基、卤素或C1-6烷氧基; X代表; 其中，RY为甲基或乙酰基; R2和R3可以相同也可以不同，每个都是氢、芳基、杂环基或可选地由芳基或杂环基取代的C1-6烷基; R4为氢、C1-6烷基羰基基、芳基、杂环基、可选地由芳基或杂环基取代的C1-6烷基; R5代表氢、甲氧基或-NHCHO; Y为: 其中，Y1为氧、硫或-CH2-，Z代表氢、卤素或有机基，例如C1-4烷氧基，- Q或-CH=CH-Q，其中Q代表氢、卤素、羟基、巯基、氰基、羧基、羧酸酯、C1-4烷氧基、酰氧基、芳基、通过碳键结合的杂环基、杂环硫基或通过氮键结合的含氮杂环基。
• PYRAZOLE DERIVATIVES AS ANTI-PLATELET AND ANTI-THROMBOTIC AGENTS
  申请人：Chi Liguo

  公开号：US20080269293A1

  公开（公告）日：2008-10-30

  This invention relates to novel compounds of formula (I) or stereoisomers or pharmaceutically acceptable salts thereof wherein Y, R 1 through R 9 , and X 1 through X 7 are as defined in the specification, pharmaceutical compositions containing said compounds useful as P2Y 1 antagonists, and to methods of treating thromboembolic disorders.

  本发明涉及公式（I）的新化合物或其立体异构体或药学上可接受的盐，其中Y，R1至R9和X1至X7如规范中定义的，包含该化合物的制药组合物作为P2Y1拮抗剂有用，并用于治疗血栓栓塞性疾病的方法。
• Substituted amide derivatives and methods of use
  申请人：Kim Tae-Seong

  公开号：US20080312232A1

  公开（公告）日：2008-12-18

  Selected compounds are effective for prophylaxis and treatment of diseases, such as HGF mediated diseases. The invention encompasses novel compounds, analogs, prodrugs and pharmaceutically acceptable salts thereof, pharmaceutical compositions and methods for prophylaxis and treatment of diseases and other maladies or conditions involving, cancer and the like. The subject invention also relates to processes for making such compounds as well as to intermediates useful in such processes.

  所选化合物对于预防和治疗疾病，如HGF介导的疾病具有有效性。本发明涵盖了新型化合物、类似物、前药及其药学上可接受的盐、药物组合物和用于预防和治疗涉及癌症等疾病和其他疾病或状况的方法。本发明还涉及制备这些化合物的过程，以及在这些过程中有用的中间体。
• METHOD OF TREATING CANCER WITH SUBSTITUTED AMIDE DERIVATIVES
  申请人：KIM Tae-Seong

  公开号：US20120070413A1

  公开（公告）日：2012-03-22

  Selected compounds are effective for prophylaxis and treatment of diseases, such as HGF mediated diseases. The invention encompasses novel compounds, analogs, prodrugs and pharmaceutically acceptable salts thereof, pharmaceutical compositions and methods for prophylaxis and treatment of diseases and other maladies or conditions involving, cancer and the like. The subject invention also relates to processes for making such compounds as well as to intermediates useful in such processes.

  选定的化合物对于预防和治疗疾病，如HGF介导的疾病非常有效。本发明包括新颖的化合物、类似物、前药和其药学上可接受的盐、制药组合物以及用于预防和治疗涉及癌症等疾病和其他疾病或情况的方法。本发明还涉及制备这些化合物的过程以及在这些过程中有用的中间体。