5-Methyl-1-(4-trifluoromethyl-phenyl)-1H-pyrazole-3-carboxylic acid ethyl ester | 1020723-92-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5-Methyl-1-(4-trifluoromethyl-phenyl)-1H-pyrazole-3-carboxylic acid ethyl ester
• 英文别名: ethyl 5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
• CAS: 1020723-92-5
• 化学式: C₁₄H₁₃F₃N₂O₂
• 分子量: 298.265
• InChiKey: QTSSJJHLIRJAEN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  21
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  44.1
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  5-Methyl-1-(4-trifluoromethyl-phenyl)-1H-pyrazole-3-carboxylic acid ethyl ester 在 sodium hydroxide 、 N,N-二异丙基乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 吡啶 、 二氯甲烷 为溶剂， 生成 5-Methyl-1-(4-trifluoromethyl-phenyl)-1H-pyrazole-3-carboxylic acid (3,5-dichloro-phenyl)-amide
  参考文献：
  名称：

  Pyrazolecarboxamide human neuropeptide Y5 receptor ligands with in vivo antifeedant activity

  摘要：

  1-Aryl-3-carboxamido-5-alkylpyrazoles were prepared based on a hit found in high-throughput screening of our corporate Compound library in an assay measuring affinity for the human neuropeptide Y5 receptor. 1-(3-Trifluoromethylphenyl)-3-[N-(5-quinolinyl)carboxamido]-5-methylpyrazole (31) bound to the human neuropeptide Y5 receptor with a 80 nM IC50 and was shown to inhibit cumulative food consumption 43.2% 2-6 It after ip dosing in a fasting-induced feeding model in rats. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00449-8
• 作为产物：
  描述：

  乙酰丙酮酸乙酯 、 4-(三氟甲基)苯肼 在 溶剂黄146 作用下， 生成 5-Methyl-1-(4-trifluoromethyl-phenyl)-1H-pyrazole-3-carboxylic acid ethyl ester 、 5-Methyl-2-(4-trifluoromethyl-phenyl)-2H-pyrazole-3-carboxylic acid ethyl ester
  参考文献：
  名称：

  Pyrazolecarboxamide human neuropeptide Y5 receptor ligands with in vivo antifeedant activity

  摘要：

  1-Aryl-3-carboxamido-5-alkylpyrazoles were prepared based on a hit found in high-throughput screening of our corporate Compound library in an assay measuring affinity for the human neuropeptide Y5 receptor. 1-(3-Trifluoromethylphenyl)-3-[N-(5-quinolinyl)carboxamido]-5-methylpyrazole (31) bound to the human neuropeptide Y5 receptor with a 80 nM IC50 and was shown to inhibit cumulative food consumption 43.2% 2-6 It after ip dosing in a fasting-induced feeding model in rats. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00449-8