(3-fluorophenyl)-3-methyl-5-oxo-1,5-dihydropyrazol | 55347-02-9

• 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-fluorophenyl)-3-methyl-5-oxo-1,5-dihydropyrazol
• 英文别名: 2-(3-fluorophenyl)-5-methyl-1H-pyrazol-3-one
• CAS: 55347-02-9
• 化学式: C₁₀H₉FN₂O
• 分子量: 192.193
• InChiKey: YUZJUVJXXCIGKG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  32.3
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (3-fluorophenyl)-3-methyl-5-oxo-1,5-dihydropyrazol 在 氯化铵 、 calcium oxide 作用下， 以 甲醇 、 异丙醇 为溶剂， 生成 4-(((4-Chlorophenethyl)(1-(2,6-difluorobenzoyl)piperidin-4-yl)amino)methyl)-2-(3-fluorophenyl)-1,5-dimethyl-1,2-dihydropyrazol-3-one
  参考文献：
  名称：

  Pyrazolone methylamino piperidine derivatives as novel CCR3 antagonists

  摘要：

  The discovery and optimization of a novel class of potent CCR3 antagonists is described. Details of synthesis and SAR are given together with some ADME properties of selected compounds. An optimal balance between activities, physicochemical properties, and in vitro metabolic stability was reached by the proper choice of substituents. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.05.035
• 作为产物：
  描述：

  乙酰乙酸甲酯 、 (3-氟苯基)肼 以 乙腈 为溶剂， 生成 (3-fluorophenyl)-3-methyl-5-oxo-1,5-dihydropyrazol
  参考文献：
  名称：

  Pyrazolone methylamino piperidine derivatives as novel CCR3 antagonists

  摘要：

  The discovery and optimization of a novel class of potent CCR3 antagonists is described. Details of synthesis and SAR are given together with some ADME properties of selected compounds. An optimal balance between activities, physicochemical properties, and in vitro metabolic stability was reached by the proper choice of substituents. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.05.035