3-(4-chlorophenyl)-5-(4-methylphenyl)-1-(4-oxo-1,3-thiazol-2-yl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione | 494583-53-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯烷类
• 英文名称: 3-(4-chlorophenyl)-5-(4-methylphenyl)-1-(4-oxo-1,3-thiazol-2-yl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
• CAS: 494583-53-8
• 化学式: C₂₁H₁₅ClN₄O₃S
• 分子量: 438.894
• InChiKey: TXXAPFYIKCBABV-UHFFFAOYSA-N

物化性质

• 沸点：
  698.6±65.0 °C(Predicted)
• 密度：
  1.60±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.86
• 重原子数：
  30.0
• 可旋转键数：
  2.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  82.41
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  3-(4-chlorophenyl)-5-(4-methylphenyl)-1-(4-oxo-1,3-thiazol-2-yl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione 在 硝基苯 作用下， 反应 3.0h， 生成 3-(4-chlorophenyl)-5-(4-methylphenyl)-1-(4-oxo-1,3-thiazol-2-yl)pyrrolo[3,4-c]pyrazole-4,6-dione
  参考文献：
  名称：

  Reactions with Maleimides XI: 1 Dipolar Cycloaddition Reactions with Thiazolonylarylhydrazones: A New Route for the Synthesis of Several New Thiazolonylpyrazoles of Expected Biological Activities

  摘要：

  Several new pyrrolopyrazoles were synthesised via the reaction of thiazolonylarylhydrazones with N-arylmaleimides followed by partial dehydrogenation using bromobenzene and complete aromatization using nitrobenzene. Structures were elucidated by elemental analyses and spectral data studies.

  DOI：

  10.1080/10426500210665
• 作为产物：
  描述：

  3-(4-chlorophenyl)-5-(4-methylphenyl)-1-(4-oxo-1,3-thiazol-2-yl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione 在 溴苯 作用下， 反应 3.0h， 以92%的产率得到3-(4-chlorophenyl)-5-(4-methylphenyl)-1-(4-oxo-1,3-thiazol-2-yl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
  参考文献：
  名称：

  Reactions with Maleimides XI: 1 Dipolar Cycloaddition Reactions with Thiazolonylarylhydrazones: A New Route for the Synthesis of Several New Thiazolonylpyrazoles of Expected Biological Activities

  摘要：

  Several new pyrrolopyrazoles were synthesised via the reaction of thiazolonylarylhydrazones with N-arylmaleimides followed by partial dehydrogenation using bromobenzene and complete aromatization using nitrobenzene. Structures were elucidated by elemental analyses and spectral data studies.

  DOI：

  10.1080/10426500210665