1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-d]pyrimidine-4-ol | 1006597-11-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-d]pyrimidine-4-ol
• 英文别名: 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one
• CAS: 1006597-11-0
• 化学式: C₁₂H₅Cl₂F₃N₄O
• 分子量: 349.099
• InChiKey: HOYHYMXIHUUEJU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  22
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  59.3
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-d]pyrimidine-4-ol 在 POCl₂ 作用下， 以 1,2-二氯乙烷 为溶剂， 生成
  参考文献：
  名称：

  Microwave-assisted protocols for the expedited synthesis of pyrazolo[1,5-a] and [3,4-d]pyrimidines

  摘要：

  General, high-yielding MAOS protocols for the expedited synthesis of functionalized pyrazolo[1,5-a]pyrimidines and pyrazolo[3,4-b]pyrimidines, as well as their pyrazole precursors, are described amenable to an iterative analogue library synthesis strategy for lead optimization. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2007.11.054
• 作为产物：
  描述：

  1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-5-amino-1H-pyrazole-4-carboxamide 、 formamide 反应 0.33h， 以77%的产率得到1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-d]pyrimidine-4-ol
  参考文献：
  名称：

  Microwave-assisted protocols for the expedited synthesis of pyrazolo[1,5-a] and [3,4-d]pyrimidines

  摘要：

  General, high-yielding MAOS protocols for the expedited synthesis of functionalized pyrazolo[1,5-a]pyrimidines and pyrazolo[3,4-b]pyrimidines, as well as their pyrazole precursors, are described amenable to an iterative analogue library synthesis strategy for lead optimization. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2007.11.054

文献信息

• A Facile One-pot Synthesis of 1-Arylpyrazolo[3,4-d]Pyrimidin- 4-ones
  作者：Xiaohong Zhang、Qiulian Lin、Ping Zhong

  DOI：10.3390/molecules15053079

  日期：——

  One pot synthesis of 1-arylpyrazolo[3,4-d]pyrimidin-4-ones by the reaction of 5-amino-N-substituted-1H-pyrazole-4-carbonitrile with different lower aliphatic acids in the presence of POCl3has been developed. The structures of all the title compounds have been confirmed by IR, 1H-NMR, 13C-NMR, and elemental analyses. Moreover, the structures of one of these compounds, 2c, was confirmed by single-crystal X-ray diffraction.

  一锅法合成1-芳基吡唑并[3,4-d]嘧啶-4-酮类化合物，通过5-氨基-N-取代-1H-吡唑-4-氰与不同低级脂肪酸在POCl3存在下的反应实现。所有目标化合物的结构已通过IR、1H-NMR、13C-NMR及元素分析确认。此外，其中一种化合物2c的结构还通过单晶X射线衍射进一步确认。