3-(4-Bromophenyl)-5-(1-fluoroethyl)-1-methylpyrazole | 1357583-59-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-(4-Bromophenyl)-5-(1-fluoroethyl)-1-methylpyrazole
• CAS: 1357583-59-5
• 化学式: C₁₂H₁₂BrFN₂
• 分子量: 283.143
• InChiKey: AGUFKUDZVJAWBQ-UHFFFAOYSA-N

物化性质

• 沸点：
  370.2±37.0 °C(Predicted)
• 密度：
  1.42±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  17.8
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3-(4-Bromophenyl)-5-(1-fluoroethyl)-1-methylpyrazole 、 3-羟基苯硼酸 在 bis-triphenylphosphine-palladium(II) chloride 、 sodium carbonate 作用下， 以 1,4-二氧六环 、 水 为溶剂， 反应 24.0h， 以74%的产率得到4'-(5-(1-fluoroethyl)-1-methyl-1H-pyrazol-3-yl)biphenyl-3-ol
  参考文献：
  名称：

  Towards chemical libraries based on heterocyclic scaffolds with monofluorinated and difluoroalkyl side chains

  摘要：

  The preparation of focused chemical libraries, based on five- and six-membered heteroaromatic systems with mono- and gemdifluoroalkyl side chains, is described. Four heterocyclic scaffolds with a p-bromophenyl group have been easily prepared from readily available propargylic fluorides. Starting from these scaffolds, palladium-catalyzed reactions have been performed, including by automated procedures, to prepare libraries of molecules designed for biological applications. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jfluchem.2011.03.003
• 作为产物：
  描述：

  1-(4-bromophenyl)-4-fluoropent-2-yn-1-one 、 甲基肼 以 乙醇 为溶剂， 反应 1.0h， 以78%的产率得到3-(4-Bromophenyl)-5-(1-fluoroethyl)-1-methylpyrazole
  参考文献：
  名称：

  Towards chemical libraries based on heterocyclic scaffolds with monofluorinated and difluoroalkyl side chains

  摘要：

  The preparation of focused chemical libraries, based on five- and six-membered heteroaromatic systems with mono- and gemdifluoroalkyl side chains, is described. Four heterocyclic scaffolds with a p-bromophenyl group have been easily prepared from readily available propargylic fluorides. Starting from these scaffolds, palladium-catalyzed reactions have been performed, including by automated procedures, to prepare libraries of molecules designed for biological applications. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jfluchem.2011.03.003