1-acetyl-3-ferrocenyl-5-methyl-pyrazole | 944395-89-5

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: 1-acetyl-3-ferrocenyl-5-methyl-pyrazole
• 英文别名: cyclopenta-1,3-diene;1-(3-cyclopenta-1,3-dien-1-yl-5-methylpyrazol-1-yl)ethanone;iron(2+)
• CAS: 944395-89-5
• 化学式: C₁₆H₁₆FeN₂O
• 分子量: 308.163
• InChiKey: MODOSUPKCAGUAI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.64
• 重原子数：
  20
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  34.9
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  3(5)-ferrocenyl-5(3)-methylpyrazol 、 乙酰氯 在 (C₂H₅)3N 作用下， 以 四氢呋喃 为溶剂， 以62.2%的产率得到1-acetyl-3-ferrocenyl-5-methyl-pyrazole
  参考文献：
  名称：

  1-Acetyl-3-ferrocenyl-5-methyl-1H-pyrazole and 1-acetyl-5-ferrocenyl-3-(2-pyridyl)-1H-pyrazole

  摘要：

  Molecules of 1-acetyl-3-ferrocenyl-5-methyl-1H-pyrazole, [Fe(C5H5)(C11H11N2O)], form a centrosymmetric dimer generated by a combination of one C-H center dot center dot center dot pi (pyrazole) and one C-H center dot center dot center dot pi (cyclopentadienyl) interaction. The dimers are linked by C-H center dot center dot center dot pi interactions, involving the pyrazole rings as acceptors, into layers parallel to ( 101). Molecules of 1-acetyl-5-ferrocenyl-3-(2-pyridyl)-1H-pyrazole, [Fe(C5H5)(C15H12N3O)], are linked by C-H center dot center dot center dot O interactions into a chain running in the [ 010] direction. Two chains of this type passing through each unit cell are connected by C-H center dot center dot center dot pi (pyridyl) interactions into an [ 010] double chain.

  DOI：

  10.1107/s0108270106043599