ethyl 6-methyl-3-oxo-4-trifluoromethyl-2,3-dihydro-1H-pyrazolo[3,4-b]pyridine-1-carboxylate | 1385033-23-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡唑并吡啶类
• 英文名称: ethyl 6-methyl-3-oxo-4-trifluoromethyl-2,3-dihydro-1H-pyrazolo[3,4-b]pyridine-1-carboxylate
• 英文别名: ethyl 6-methyl-3-oxo-4-(trifluoromethyl)-1H,2H,3H-pyrazolo[3,4-b]pyridine-1-carboxylate；ethyl 6-methyl-3-oxo-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine-1-carboxylate
• CAS: 1385033-23-7
• 化学式: C₁₁H₁₀F₃N₃O₃
• 分子量: 289.214
• InChiKey: AXCOYECZFUAOCL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.06
• 重原子数：
  20.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  76.98
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  ethyl 6-methyl-3-oxo-4-trifluoromethyl-2,3-dihydro-1H-pyrazolo[3,4-b]pyridine-1-carboxylate 在 水 、 sodium hydroxide 作用下， 反应 0.5h， 以89%的产率得到4-trifluoromethyl-6-methyl-3-oxo-2,3-dihydropyrazolo<3,4-b>pyridine
  参考文献：
  名称：

  Ethyl 5-amino-3-oxo-1,2-dihydro-1H-pyrazole-1-carboxylate in the selective synthesis of partially hydrogenated pyrazolo[3,4-b]pyridin-3-ones

  摘要：

  Ethyl 5-amino-3-oxo-1,2-dihydro-1H-pyrazole-1-carboxylate undergoes selective cyclocondensation with 1,3-dicarbonyl compounds or their synthetic equivalents to give ethyl 3-oxo-1,2-dihydro-pyrazolo[3,4-b]pyridine-1-carboxylates which are readily converted to their 1-unsubstituted analogs.

  DOI：

  10.1007/s10593-012-0999-x
• 作为产物：
  描述：

  三氟乙酰丙酮 、 5-氨基-1-乙氧羰基-1,2-二氢-1H-吡唑-3-酮 在 溶剂黄146 作用下， 以81%的产率得到ethyl 6-methyl-3-oxo-4-trifluoromethyl-2,3-dihydro-1H-pyrazolo[3,4-b]pyridine-1-carboxylate
  参考文献：
  名称：

  Ethyl 5-amino-3-oxo-1,2-dihydro-1H-pyrazole-1-carboxylate in the selective synthesis of partially hydrogenated pyrazolo[3,4-b]pyridin-3-ones

  摘要：

  Ethyl 5-amino-3-oxo-1,2-dihydro-1H-pyrazole-1-carboxylate undergoes selective cyclocondensation with 1,3-dicarbonyl compounds or their synthetic equivalents to give ethyl 3-oxo-1,2-dihydro-pyrazolo[3,4-b]pyridine-1-carboxylates which are readily converted to their 1-unsubstituted analogs.

  DOI：

  10.1007/s10593-012-0999-x