3,5-dimethyl-1-<3-(3,5-dimethyl-1H-pyrazol-1-yl)propionyl>-1H-pyrazole | 141215-57-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3,5-dimethyl-1-<3-(3,5-dimethyl-1H-pyrazol-1-yl)propionyl>-1H-pyrazole
• 英文别名: 1,3-Bis(3,5-dimethylpyrazol-1-yl)propan-1-one；1,3-bis(3,5-dimethylpyrazol-1-yl)propan-1-one
• CAS: 141215-57-8
• 化学式: C₁₃H₁₈N₄O
• 分子量: 246.312
• InChiKey: QPTDIVCFDBGDLH-UHFFFAOYSA-N

物化性质

• 沸点：
  408.5±47.0 °C(Predicted)
• 密度：
  1.17±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  52.7
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3,5-dimethyl-1-<3-(3,5-dimethyl-1H-pyrazol-1-yl)propionyl>-1H-pyrazole 、 bis(acetonitrile)palladium(II) chloride 以 toluene 为溶剂， 以41%的产率得到
  参考文献：
  名称：

  Bis(3,5-dimethylpyrazol-1-yl)alkanones and their reactivity with [PdCl2(NCMe)2]: Isolation of bis(3,5-dimethylpyrazol-1-yl)propan-1-one palladium(II) chloride and C–H activation of propanone linker

  摘要：

  Four new bis(3,5-dimethylpyrazol-1-yl)alkanones were prepared by the reaction of the respective alkanoyl chloride with 3,5-dimethylpyrazole: L1 from chloropropionyl chloride, L2 from 4-chlorobutyryl chloride, L3 from oxalyl chloride and L4 from adipoyl dichloride: all in moderate yields. Of the four compounds only L1 successfully reacts with [PdCl2(NCMe)(2)] to yield [PdCl2(L1)] in 41% yield, which on heating in toluene leads to C-H activation to produce [PdCl(L1')], where L1' is deprotonated L1, in very low yield. (C) 2009 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.inoche.2009.10.036
• 作为产物：
  描述：

  3,5-二甲基吡唑 以 苯 为溶剂， 反应 25.0h， 生成 3,5-dimethyl-1-<3-(3,5-dimethyl-1H-pyrazol-1-yl)propionyl>-1H-pyrazole
  参考文献：
  名称：

  Flammang, Robert; Abdelouahab, Fouad Bachir Ben; Munkengeshayi, Kadiebwe, Bulletin des Societes Chimiques Belges, 1992, vol. 101, # 3, p. 215 - 226

  摘要：

  DOI：

文献信息

• Bis(3,5-dimethylpyrazol-1-yl)alkanones and their reactivity with [PdCl2(NCMe)2]: Isolation of bis(3,5-dimethylpyrazol-1-yl)propan-1-one palladium(II) chloride and C–H activation of propanone linker
  作者：Nangamso Miti、Ilia A. Guzei、Simphiwe M. Nelana、James Darkwa

  DOI：10.1016/j.inoche.2009.10.036

  日期：2010.1

  Four new bis(3,5-dimethylpyrazol-1-yl)alkanones were prepared by the reaction of the respective alkanoyl chloride with 3,5-dimethylpyrazole: L1 from chloropropionyl chloride, L2 from 4-chlorobutyryl chloride, L3 from oxalyl chloride and L4 from adipoyl dichloride: all in moderate yields. Of the four compounds only L1 successfully reacts with [PdCl2(NCMe)(2)] to yield [PdCl2(L1)] in 41% yield, which on heating in toluene leads to C-H activation to produce [PdCl(L1')], where L1' is deprotonated L1, in very low yield. (C) 2009 Elsevier B.V. All rights reserved.
• Flammang, Robert; Abdelouahab, Fouad Bachir Ben; Munkengeshayi, Kadiebwe, Bulletin des Societes Chimiques Belges, 1992, vol. 101, # 3, p. 215 - 226
  作者：Flammang, Robert、Abdelouahab, Fouad Bachir Ben、Munkengeshayi, Kadiebwe、Boulanger, Pierre

  DOI：——

  日期：——