5-甲基-1-(3-三氟甲基苯基)-1H-吡唑-3-羧酸 | 126067-60-5

• 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-甲基-1-(3-三氟甲基苯基)-1H-吡唑-3-羧酸
• 英文名称: 5-Methyl-1-(3-trifluoromethyl-phenyl)-1H-pyrazole-3-carboxylic acid
• 英文别名: 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
• CAS: 126067-60-5
• 化学式: C₁₂H₉F₃N₂O₂
• mdl: MFCD03839991
• 分子量: 270.211
• InChiKey: QMDOPJDETJJZEG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.166
• 拓扑面积：
  55.1
• 氢给体数：
  1
• 氢受体数：
  6

安全信息

• 海关编码：
  2933199090

反应信息

• 作为反应物：
  描述：

  3-三氟甲氧基苯胺 、 5-甲基-1-(3-三氟甲基苯基)-1H-吡唑-3-羧酸 在 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 二氯甲烷 为溶剂， 生成 5-methyl-N-[3-(trifluoromethoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
  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 在 sodium hydroxide 、 溶剂黄146 作用下， 以 乙醇 为溶剂， 生成 5-甲基-1-(3-三氟甲基苯基)-1H-吡唑-3-羧酸
  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