1-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxamide | 1446442-92-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxamide
• 英文别名: 2-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
• CAS: 1446442-92-7
• 化学式: C₁₂H₆F₇N₃O
• 分子量: 341.188
• InChiKey: MLBGOLBNBUENED-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  23
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  46.9
• 氢给体数：
  1
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  1-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxamide 在 碘 、 cesium acetate 、 palladium diacetate 、 碳酸氢钠 作用下， 以 二甲基亚砜 为溶剂， 反应 20.0h， 以90%的产率得到4-iodo-1-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxamide
  参考文献：
  名称：

  Pd(II)-Catalyzed C–H Iodination Using Molecular I₂ as the Sole Oxidant

  摘要：

  Pd-catalyzed ortho-C-H iodination directed by a weakly coordinating amide auxiliary using h as the sole oxidant was developed. This reaction is compatible with a wide range of heterocycles including pyridines, imidazoles, oxazoles, thiazoles, isoxazoles, and pyrazoles.

  DOI：

  10.1021/ja4055492
• 作为产物：
  描述：

  4-氨基七氟甲苯 、 1-甲基-1H-吡唑-5-羰酰氯 以 甲苯 为溶剂， 生成 1-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxamide
  参考文献：
  名称：

  Pd(II)-Catalyzed C–H Iodination Using Molecular I₂ as the Sole Oxidant

  摘要：

  Pd-catalyzed ortho-C-H iodination directed by a weakly coordinating amide auxiliary using h as the sole oxidant was developed. This reaction is compatible with a wide range of heterocycles including pyridines, imidazoles, oxazoles, thiazoles, isoxazoles, and pyrazoles.

  DOI：

  10.1021/ja4055492

文献信息

• Pd(II)-Catalyzed C–H Iodination Using Molecular I₂ as the Sole Oxidant
  作者：Xiao-Chen Wang、Yi Hu、Samuel Bonacorsi、Yang Hong、Richard Burrell、Jin-Quan Yu

  DOI：10.1021/ja4055492

  日期：2013.7.17

  Pd-catalyzed ortho-C-H iodination directed by a weakly coordinating amide auxiliary using h as the sole oxidant was developed. This reaction is compatible with a wide range of heterocycles including pyridines, imidazoles, oxazoles, thiazoles, isoxazoles, and pyrazoles.