4-amino-1-butyl-5-(4-trifluoromethyl-phenyl)-1H-pyrazole-3-carboxylic acid ethyl ester | 1197287-46-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4-amino-1-butyl-5-(4-trifluoromethyl-phenyl)-1H-pyrazole-3-carboxylic acid ethyl ester
• 英文别名: Ethyl 4-amino-1-butyl-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
• CAS: 1197287-46-9
• 化学式: C₁₇H₂₀F₃N₃O₂
• 分子量: 355.36
• InChiKey: HCRAACHYOLBNQZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  25
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  70.1
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  4-amino-1-butyl-5-(4-trifluoromethyl-phenyl)-1H-pyrazole-3-carboxylic acid ethyl ester 、 异氰酸异丁酯 以 二氯甲烷 为溶剂， 反应 18.0h， 生成
  参考文献：
  名称：

  Synthesis of novel 2,3-substituted-2,4-dihydro-pyrazolo[4,3-d]pyrimidine-5,7-diones

  摘要：

  Novel 2,3-substituted-2,4-dihydro-pyrazolo[4,3-d]pyrimidine-5,7-diones were successfully synthesized with moderate to good yields using a new synthetic approach. The structures of the regio-isomers in this series were determined by single crystal X-ray analysis and NMR spectra. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2009.08.098
• 作为产物：
  描述：

  ethyl 3-hydroxyimino-2,4-dioxo-4-[4-(trifluoromethyl)phenyl]butanoate 、 草酸丁肼 在 sodium dithionite 作用下， 以 乙醇 、 水 为溶剂， 反应 0.67h， 以1.4 g的产率得到4-amino-1-butyl-5-(4-trifluoromethyl-phenyl)-1H-pyrazole-3-carboxylic acid ethyl ester
  参考文献：
  名称：

  Synthesis of novel 2,3-substituted-2,4-dihydro-pyrazolo[4,3-d]pyrimidine-5,7-diones

  摘要：

  Novel 2,3-substituted-2,4-dihydro-pyrazolo[4,3-d]pyrimidine-5,7-diones were successfully synthesized with moderate to good yields using a new synthetic approach. The structures of the regio-isomers in this series were determined by single crystal X-ray analysis and NMR spectra. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2009.08.098