4-(1-hydroxy-1-trifluoromethyl-2,2,2-trifluoroethyl)-3-methyl-1-phenyl-5-aminopyrazole

• 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-(1-hydroxy-1-trifluoromethyl-2,2,2-trifluoroethyl)-3-methyl-1-phenyl-5-aminopyrazole
• 英文别名: 2-(5-Amino-3-methyl-1-phenylpyrazol-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
• 化学式: C₁₃H₁₁F₆N₃O
• 分子量: 339.24
• InChiKey: SNYQIMPYPANTIK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  23
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  64.1
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  异氰酸苯酯 、 4-(1-hydroxy-1-trifluoromethyl-2,2,2-trifluoroethyl)-3-methyl-1-phenyl-5-aminopyrazole 以 乙腈 为溶剂， 反应 12.0h， 以100%的产率得到1-phenyl-3-(1-phenyl-3-methyl-4-(1-hydroxy-1-trifluoromethyl-2,2,2-trifluoroethyl)pyrazol-2-yl)urea
  参考文献：
  名称：

  Reactions of highly electrophilic polyfluoro unsaturated compounds with pyrazole derivatives

  摘要：

  Pyrazole derivatives were hydroxyalkylated at the C4 atom by hexafluoroacetate and methyl trifluoropyruvate. The products of the hydroxyalkylation were dehydrated to the corresponding alkylidene derivatives which were reacted with nucleophiles. Dicyanoethylenes, obtained from polyfluorocarbonyl compounds, alkylated pyrazol-5-ones with the formation of pyrazolopyran derivatives.

  DOI：

  10.1007/bf00863375
• 作为产物：
  描述：

  5-氨基-3-甲基-1-苯基吡唑 、 六氟丙酮 以 氯仿 为溶剂， 反应 5.0h， 以90%的产率得到4-(1-hydroxy-1-trifluoromethyl-2,2,2-trifluoroethyl)-3-methyl-1-phenyl-5-aminopyrazole
  参考文献：
  名称：

  Reactions of highly electrophilic polyfluoro unsaturated compounds with pyrazole derivatives

  摘要：

  Pyrazole derivatives were hydroxyalkylated at the C4 atom by hexafluoroacetate and methyl trifluoropyruvate. The products of the hydroxyalkylation were dehydrated to the corresponding alkylidene derivatives which were reacted with nucleophiles. Dicyanoethylenes, obtained from polyfluorocarbonyl compounds, alkylated pyrazol-5-ones with the formation of pyrazolopyran derivatives.

  DOI：

  10.1007/bf00863375

文献信息

• Reactions of highly electrophilic polyfluoro unsaturated compounds with pyrazole derivatives
  作者：A. S. Golubev、V. Yu. Tyutin、N. D. Chkanikov、A. F. Kolomiets、A. V. Fokin

  DOI：10.1007/bf00863375

  日期：1992.11

  Pyrazole derivatives were hydroxyalkylated at the C4 atom by hexafluoroacetate and methyl trifluoropyruvate. The products of the hydroxyalkylation were dehydrated to the corresponding alkylidene derivatives which were reacted with nucleophiles. Dicyanoethylenes, obtained from polyfluorocarbonyl compounds, alkylated pyrazol-5-ones with the formation of pyrazolopyran derivatives.