4-(3-(1H-inden-3-yl)propyl)-3-methyl-5-phenyl-1H-pyrazole | 1122517-75-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4-(3-(1H-inden-3-yl)propyl)-3-methyl-5-phenyl-1H-pyrazole
• 英文别名: 4-[3-(3H-inden-1-yl)propyl]-5-methyl-3-phenyl-1H-pyrazole
• CAS: 1122517-75-2
• 化学式: C₂₂H₂₂N₂
• 分子量: 314.43
• InChiKey: CBTOCQFYJVCOMR-UHFFFAOYSA-N

物化性质

• 沸点：
  537.5±39.0 °C(predicted)
• 密度：
  1.132±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.4
• 重原子数：
  24
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  28.7
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  4-(3-(1H-inden-3-yl)propyl)-3-methyl-5-phenyl-1H-pyrazole 、 nickelocene 以 甲苯 为溶剂， 以38%的产率得到bis(η5-cyclopentadienyl)tetrakis(4-(3-(1H-inden-3-yl)propyl)-3-methyl-5-phenyl-1H-pyrazolato)trinickel(II)
  参考文献：
  名称：

  Synthesis and structural characterization of (CH2)n-bridged indenyl-pyrazoles and their cyclopentadienyl nickel(II) complexes

  摘要：

  A new class of (CH2)(n)-bridged indenyl-pyrazoles [4-{Ind-(CH2)(n)}-RR'PzH] (Ind = 1H-inden-3-yl, n = 1-3, RR'Pz = 3,5-disubstituted pyrazolato) were synthesized. Reactions of the indenyl-functionalized pyrazoles with nickelocene in refluxing toluene afforded trimetallic and dimetallic cyclopentadienyl nickel(II) complexes, i.e., [CpNi{4-(Ind-(CH2)(n))-RR'Pz}(2)](2)Ni and [CpNi{4-(Ind-(CH2)(n))-RR'Pz}](2), depending on the steric hindrance from the 3,5-disubstituents on the pyrazolato rings. In the CpNi(II) complexes, pyrazolato ligands exhibit mu-eta(1): eta(1) coordination to the metal centers and the indenyl moieties demonstrate no interaction with the metals. All the indenyl-pyrazoles and their complexes were characterized by spectroscopic and analytical methods including X-ray crystallographic study. (C) 2008 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2008.10.021
• 作为产物：
  描述：

  在 一水合肼 作用下， 以 乙醇 为溶剂， 反应 2.0h， 以2.40 g的产率得到4-(3-(1H-inden-3-yl)propyl)-3-methyl-5-phenyl-1H-pyrazole
  参考文献：
  名称：

  Synthesis and structural characterization of (CH2)n-bridged indenyl-pyrazoles and their cyclopentadienyl nickel(II) complexes

  摘要：

  A new class of (CH2)(n)-bridged indenyl-pyrazoles [4-{Ind-(CH2)(n)}-RR'PzH] (Ind = 1H-inden-3-yl, n = 1-3, RR'Pz = 3,5-disubstituted pyrazolato) were synthesized. Reactions of the indenyl-functionalized pyrazoles with nickelocene in refluxing toluene afforded trimetallic and dimetallic cyclopentadienyl nickel(II) complexes, i.e., [CpNi{4-(Ind-(CH2)(n))-RR'Pz}(2)](2)Ni and [CpNi{4-(Ind-(CH2)(n))-RR'Pz}](2), depending on the steric hindrance from the 3,5-disubstituents on the pyrazolato rings. In the CpNi(II) complexes, pyrazolato ligands exhibit mu-eta(1): eta(1) coordination to the metal centers and the indenyl moieties demonstrate no interaction with the metals. All the indenyl-pyrazoles and their complexes were characterized by spectroscopic and analytical methods including X-ray crystallographic study. (C) 2008 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2008.10.021

文献信息

• Synthesis and structural characterization of (CH2)n-bridged indenyl-pyrazoles and their cyclopentadienyl nickel(II) complexes
  作者：Weiqiang Tan、Zhengkun Yu、Bing Liu、Kaikai Wu、Zishuang Liu、Jinzhu Chen

  DOI：10.1016/j.jorganchem.2008.10.021

  日期：2009.1

  A new class of (CH2)(n)-bridged indenyl-pyrazoles [4-Ind-(CH2)(n)}-RR'PzH] (Ind = 1H-inden-3-yl, n = 1-3, RR'Pz = 3,5-disubstituted pyrazolato) were synthesized. Reactions of the indenyl-functionalized pyrazoles with nickelocene in refluxing toluene afforded trimetallic and dimetallic cyclopentadienyl nickel(II) complexes, i.e., [CpNi4-(Ind-(CH2)(n))-RR'Pz}(2)](2)Ni and [CpNi4-(Ind-(CH2)(n))-RR'Pz}](2), depending on the steric hindrance from the 3,5-disubstituents on the pyrazolato rings. In the CpNi(II) complexes, pyrazolato ligands exhibit mu-eta(1): eta(1) coordination to the metal centers and the indenyl moieties demonstrate no interaction with the metals. All the indenyl-pyrazoles and their complexes were characterized by spectroscopic and analytical methods including X-ray crystallographic study. (C) 2008 Elsevier B. V. All rights reserved.