ethyl 1-(3-cyanophenyl)pyrazole-4-carboxylate | 345967-03-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: ethyl 1-(3-cyanophenyl)pyrazole-4-carboxylate
• CAS: 345967-03-5
• 化学式: C₁₃H₁₁N₃O₂
• mdl: MFCD16037009
• 分子量: 241.249
• InChiKey: KKWFWRKNTCUSBV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.28
• 重原子数：
  18.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.153
• 拓扑面积：
  67.91
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  ethyl 1-(3-cyanophenyl)pyrazole-4-carboxylate 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 生成 1-(3-Cyano-phenyl)-1H-pyrazole-4-carboxylic acid
  参考文献：
  名称：

  Synthesis and structure–activity relationships of 1-Phenylpyrazoles as xanthine oxidase inhibitors

  摘要：

  A series of 1-phenylpyrazoles was evaluated for inhibitory activity against xanthine oxidase in vitro. Of the compounds prepared, 1-(3-cyano-4-neopentyloxyphenyl)pyrazole-4-carboxylic acid (Y-700) had the most potent enzyme inhibition and displayed longer-lasting hypouricemic action than did allopurinol in a rat model of hyperuricemia induced by the uricase inhibitor potassium oxonate. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00093-2
• 作为产物：
  描述：

  2-氰基-3-乙氧基丙烯酸乙酯 在 亚硝酸异戊酯 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 生成 ethyl 1-(3-cyanophenyl)pyrazole-4-carboxylate
  参考文献：
  名称：

  Synthesis and structure–activity relationships of 1-Phenylpyrazoles as xanthine oxidase inhibitors

  摘要：

  A series of 1-phenylpyrazoles was evaluated for inhibitory activity against xanthine oxidase in vitro. Of the compounds prepared, 1-(3-cyano-4-neopentyloxyphenyl)pyrazole-4-carboxylic acid (Y-700) had the most potent enzyme inhibition and displayed longer-lasting hypouricemic action than did allopurinol in a rat model of hyperuricemia induced by the uricase inhibitor potassium oxonate. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00093-2