3'-methyl-1'-phenyl-3,3-bis(trifluoromethyl)-1',5'-dihydrospiro[bicyclo[2.2.1]heptane-2,4'-pyrazol]-5-en-5'-one | 1005281-94-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑啉类
• 英文名称: 3'-methyl-1'-phenyl-3,3-bis(trifluoromethyl)-1',5'-dihydrospiro[bicyclo[2.2.1]heptane-2,4'-pyrazol]-5-en-5'-one
• 英文别名: 5'-methyl-2'-phenyl-3,3-bis(trifluoromethyl)spiro[bicyclo[2.2.1]hept-5-ene-2,4'-pyrazol]-3'(2'H)-one；5'-methyl-2'-phenyl-5,5-bis(trifluoromethyl)spiro[bicyclo[2.2.1]hept-2-ene-6,4'-pyrazole]-3'-one
• CAS: 1005281-94-6
• 化学式: C₁₈H₁₄F₆N₂O
• 分子量: 388.312
• InChiKey: VTHZQAOUAHETLH-UHFFFAOYSA-N

物化性质

• 沸点：
  418.2±45.0 °C(Predicted)
• 密度：
  1.49±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  27
• 可旋转键数：
  1
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  32.7
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  5-甲基-2-苯基-1,2-二氢吡唑-3-酮 在 吡啶 作用下， 以 苯 为溶剂， 反应 3.0h， 生成 3'-methyl-1'-phenyl-3,3-bis(trifluoromethyl)-1',5'-dihydrospiro[bicyclo[2.2.1]heptane-2,4'-pyrazol]-5-en-5'-one
  参考文献：
  名称：

  Fluoro-containing 4-ethylidene-2,4-dihydropyrazol-3-ones in the Diels-Alder reaction with cyclopentadiene and cyanamines

  摘要：

  The fluorinated 4-ethylidene-2,4-dihydropyrazol-3-ones act as heterodienes and dienophiles in the Diels-Alder reaction with amines and cyclopentadiene to give 1,4-dihydropyrazolo[4,3-e]-1,3-oxazines and spirobicyclo[2.2.1]hept-5-ene-2,4'-pyrazolones, respectively.

  DOI：

  10.1134/s1070363212100155

文献信息

• Fluoro-containing 4-ethylidene-2,4-dihydropyrazol-3-ones in the Diels-Alder reaction with cyclopentadiene and cyanamines
  作者：V. B. Sokolov、A. Yu. Aksinenko、T. A. Epishina、T. V. Goreva

  DOI：10.1134/s1070363212100155

  日期：2012.10

  The fluorinated 4-ethylidene-2,4-dihydropyrazol-3-ones act as heterodienes and dienophiles in the Diels-Alder reaction with amines and cyclopentadiene to give 1,4-dihydropyrazolo[4,3-e]-1,3-oxazines and spirobicyclo[2.2.1]hept-5-ene-2,4'-pyrazolones, respectively.