5-ferrocenylpyrazole | 936484-36-5

• 英文名称: 5-ferrocenylpyrazole
• CAS: 936484-36-5
• 化学式: C₁₃H₁₂FeN₂
• 分子量: 252.099
• InChiKey: CUHILZZFNHLITH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  cobalt(II) nitrate hexahydrate 、 5-ferrocenylpyrazole 以 甲醇 为溶剂， 生成 [Co(NO3)2(5-ferrocenylpyrazole)4]
  参考文献：
  名称：

  Ferrocenylpyrazole—A versatile building block for hydrogen-bonded organometallic supramolecular assemblies

  摘要：

  The crystal architectures of 5-ferrocenylpyrazole (1) and its metal complexes were investigated. Compound I can form non-solvated and chloroform-solvated crystals. In both cases, I forms a zigzag one-dimensional architecture via (NHN)-N-... hydrogen bonds. The hydrogen bond exhibits a twofold disorder, which was shown to be static by solid-state C-13 NMR. In the solvated crystal, the chloroform is released at 415 K, associated with melting of the crystal. The reaction of 1 with metal salts provided metal-centered ferrocenyl clusters [Zn(NO3)(2)(1)(4)] (4), [Co(NO3)(2)(1)(4)] (5), [COCl2(1)(4)] (6), [Zn(NCS)(2)(1)(2)] (7), cis-[Pt(NH3)(2)(1)(2)](PF6)(2) (8), and trans- [Pt(NH3)(2)(1)(4)](PF6)(2) (9). In all of these complexes, I acts as a monodentate ligand. In 4, 5, and 7, the multinuclear units are joined via hydrogen bonds to form supramolecular chains. Two polymorphs were found for the crystals of 4. Both are composed of the same hydrogen-bonded chains, but their arrangements are different. 5-Ferrocenyl-1-tritylpyrazole (2) and 4-ferrocenyl-1-methylpyrazole (3) were also crystallographically characterized. (c) 2006 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2006.11.011
• 作为产物：
  描述：

  4-ferrocenyl-1-tritylpyrazole 在 CH₃CO₂H 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 以95%的产率得到5-ferrocenylpyrazole
  参考文献：
  名称：

  Ferrocenylpyrazole—A versatile building block for hydrogen-bonded organometallic supramolecular assemblies

  摘要：

  The crystal architectures of 5-ferrocenylpyrazole (1) and its metal complexes were investigated. Compound I can form non-solvated and chloroform-solvated crystals. In both cases, I forms a zigzag one-dimensional architecture via (NHN)-N-... hydrogen bonds. The hydrogen bond exhibits a twofold disorder, which was shown to be static by solid-state C-13 NMR. In the solvated crystal, the chloroform is released at 415 K, associated with melting of the crystal. The reaction of 1 with metal salts provided metal-centered ferrocenyl clusters [Zn(NO3)(2)(1)(4)] (4), [Co(NO3)(2)(1)(4)] (5), [COCl2(1)(4)] (6), [Zn(NCS)(2)(1)(2)] (7), cis-[Pt(NH3)(2)(1)(2)](PF6)(2) (8), and trans- [Pt(NH3)(2)(1)(4)](PF6)(2) (9). In all of these complexes, I acts as a monodentate ligand. In 4, 5, and 7, the multinuclear units are joined via hydrogen bonds to form supramolecular chains. Two polymorphs were found for the crystals of 4. Both are composed of the same hydrogen-bonded chains, but their arrangements are different. 5-Ferrocenyl-1-tritylpyrazole (2) and 4-ferrocenyl-1-methylpyrazole (3) were also crystallographically characterized. (c) 2006 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2006.11.011