4-(4-methoxybenzoyl)-3-methyl-1-phenyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one | 1616512-14-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4-(4-methoxybenzoyl)-3-methyl-1-phenyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one
• 英文别名: 4-(4-methoxybenzoyl)-3-methyl-1-phenyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one
• CAS: 1616512-14-1
• 化学式: C₂₁H₁₉N₃O₃
• 分子量: 361.4
• InChiKey: JMAAARRNRUDTNU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  27.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  73.22
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  4-(4-methoxybenzoyl)-3-methyl-1-phenyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one 、 1-BOC-4-哌啶甲酰肼 以 乙醇 、 二甲基亚砜 为溶剂， 反应 5.0h， 以68%的产率得到tert-butyl 4-({2-[(4-Methoxyphenyl)(3-methyl-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]-pyridin-4-yl)methylidene]hydrazino}carbonyl)piperidine-1-carboxylate
  参考文献：
  名称：

  Three-Component Synthesis of 4-Aroyl-2(1),4,5,7-Tetrahydropyrazolo[3,4-b]Pyridin-6-Ones and Their Properties

  摘要：

  Inspired by the concept of multicomponent reactions, a novel one-pot synthesis involving arylglyoxals, 5-aminopyrazoles, and Meldrum's acid has been developed and employed for the creation of a small library of 4-aroyl-2(1),4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-ones. The alkylation, acylation, reduction, and oxidation reactions of 4-aroyl-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-ones have been studied.

  DOI：

  10.1007/s10593-014-1502-7
• 作为产物：
  描述：

  丙二酸环(亚)异丙酯 、 5-氨基-3-甲基-1-苯基吡唑 、 4-甲氧基苯甲酰甲醛水合物 以 乙醇 为溶剂， 以82%的产率得到4-(4-methoxybenzoyl)-3-methyl-1-phenyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one
  参考文献：
  名称：

  Three-Component Synthesis of 4-Aroyl-2(1),4,5,7-Tetrahydropyrazolo[3,4-b]Pyridin-6-Ones and Their Properties

  摘要：

  Inspired by the concept of multicomponent reactions, a novel one-pot synthesis involving arylglyoxals, 5-aminopyrazoles, and Meldrum's acid has been developed and employed for the creation of a small library of 4-aroyl-2(1),4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-ones. The alkylation, acylation, reduction, and oxidation reactions of 4-aroyl-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-ones have been studied.

  DOI：

  10.1007/s10593-014-1502-7