1-[5-hydroxy-5-trifluoromethyl-3-(4-methylphenyl)-4,5-dihydropyrazol-1-yl]-3-(6-trifluoro methyl-2-phenylpyrimidin-4-yl)-propan-1-one | 1544273-43-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1-[5-hydroxy-5-trifluoromethyl-3-(4-methylphenyl)-4,5-dihydropyrazol-1-yl]-3-(6-trifluoro methyl-2-phenylpyrimidin-4-yl)-propan-1-one
• CAS: 1544273-43-9
• 化学式: C₂₅H₂₀F₆N₄O₂
• 分子量: 522.45
• InChiKey: WKFKYESMUROGEP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.29
• 重原子数：
  37.0
• 可旋转键数：
  5.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  78.68
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  methyl 3-(2-phenyl-6-trifluoromethyl pyrimidin-4-yl)propanoate 在 肼 作用下， 以 乙醇 为溶剂， 反应 16.0h， 生成 1-[5-hydroxy-5-trifluoromethyl-3-(4-methylphenyl)-4,5-dihydropyrazol-1-yl]-3-(6-trifluoro methyl-2-phenylpyrimidin-4-yl)-propan-1-one
  参考文献：
  名称：

  Efficient synthesis of new biheterocyclic 1-(5-hydroxy-5-trifluoromethyl-4,5-dihydropyrazol-1-yl)-3-(6-trifluoro methylpyrimidin-4-yl)-propan-1-ones

  摘要：

  Several new 1-(5-hydroxy-5-trifluoromethyl-1H-pyrazol-1-yl)-3-(6-trifluoromethyl pyrimidin-4-yl)-propan-1-ones were prepared by cyclocondensation between two different 3-[6-trifluoromethyl-2(substituted)pyrimidin-4-yl]propanoylhydrazides derived from levulinic acid and versatile 1,1,1-trifluoro-4-alkoxy-3-alken-2-ones. The structure of new propionyl-spaced bis trifluoromethylated biheterocycles was characterized based on H-1 and C-13 nuclear magnetic resonance spectroscopy and mass spectrometry data. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jfluchem.2013.11.014