2-(4-chlorophenyl)-5-(4-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine | 1161910-97-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-(4-chlorophenyl)-5-(4-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine
• CAS: 1161910-97-9
• 化学式: C₁₈H₁₃ClN₄O₂
• 分子量: 352.78
• InChiKey: NWIMNINUVUXMGG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.58
• 重原子数：
  25.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  72.99
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  2-(4-chlorophenyl)-5-(4-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine 、 N,N-二甲基甲酰胺 在 三氯氧磷 作用下， 反应 0.5h， 以65%的产率得到2-(4-chlorophenyl)-5-(4-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarbaldehyde
  参考文献：
  名称：

  2-(4-Chlorophenyl)-5-(4-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarbaldehyde: a chain of rings built from N—H...O and C—H...O hydrogen bonds

  摘要：

  In the title compound, C20H13ClN4O4, the six-membered heterocyclic ring is planar and the molecular dimensions provide evidence for polarization of the molecular-electronic structure. Molecules are linked into a chain of rings by a combination of N-H center dot center dot center dot O and C-H center dot center dot center dot O hydrogen bonds, but the nitro group does not participate in the supramolecular aggregation. This study illustrates the marked influence of peripheral substituents on the pattern of hydrogen-bonded aggregation in compounds of this type.

  DOI：

  10.1107/s0108270108014509
• 作为产物：
  描述：

  对硝基肉桂醛 、 3-(4-氯苯基)-1H-吡唑-5-胺 以 N,N-二甲基甲酰胺 为溶剂， 反应 0.33h， 生成 2-(4-chlorophenyl)-5-(4-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine
  参考文献：
  名称：

  2-(4-Chlorophenyl)-5-(4-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarbaldehyde: a chain of rings built from N—H...O and C—H...O hydrogen bonds

  摘要：

  In the title compound, C20H13ClN4O4, the six-membered heterocyclic ring is planar and the molecular dimensions provide evidence for polarization of the molecular-electronic structure. Molecules are linked into a chain of rings by a combination of N-H center dot center dot center dot O and C-H center dot center dot center dot O hydrogen bonds, but the nitro group does not participate in the supramolecular aggregation. This study illustrates the marked influence of peripheral substituents on the pattern of hydrogen-bonded aggregation in compounds of this type.

  DOI：

  10.1107/s0108270108014509