3-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-methyl-4-nitropyrazole

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 英文名称: 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-methyl-4-nitropyrazole
• 化学式: C₉H₁₀BrN₅O₂
• 分子量: 300.115
• InChiKey: SVMNRBMGFXHMCV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  17
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  92.3
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1-金刚烷醇 、 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-methyl-4-nitropyrazole 在 磷酸 、 溶剂黄146 作用下， 反应 24.0h， 以20%的产率得到1-(adamantan-1-yl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-methyl-4-nitropyrazole
  参考文献：
  名称：

  Adamanthylazoles: VII. Acid-catalyzed Adamanthylation of C-C- and C-N-Linked Azopyrazoles

  摘要：

  Acid-catalyzed N-adamanthylation of C-C-linked pyrazolyl- and tetrazolylpyrazoles in H3PO4-AcOH (4:1) or H2SO4 involves, depending on conditions, one or both rings. The mutual effect of the rings is weak. C-N-Linked azolylpyrazoles are a conjugated system, and the formation of N-adamanthyl derivatives is strongly affected by the second azolyl ring.

  DOI：

  10.1023/b:rugc.0000039090.05255.64
• 作为产物：
  描述：

  3,5-二甲基-4-溴吡唑 、 3-甲基-1,4-二硝基吡唑 以 乙醇 为溶剂， 反应 2.0h， 以55%的产率得到3-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-methyl-4-nitropyrazole
  参考文献：
  名称：

  Adamanthylazoles: VII. Acid-catalyzed Adamanthylation of C-C- and C-N-Linked Azopyrazoles

  摘要：

  Acid-catalyzed N-adamanthylation of C-C-linked pyrazolyl- and tetrazolylpyrazoles in H3PO4-AcOH (4:1) or H2SO4 involves, depending on conditions, one or both rings. The mutual effect of the rings is weak. C-N-Linked azolylpyrazoles are a conjugated system, and the formation of N-adamanthyl derivatives is strongly affected by the second azolyl ring.

  DOI：

  10.1023/b:rugc.0000039090.05255.64

文献信息

• Adamanthylazoles: VII. Acid-catalyzed Adamanthylation of C-C- and C-N-Linked Azopyrazoles
  作者：A. S. Gavrilov、V. V. Kachala、N. E. Kuz'mina、E. L. Golod

  DOI：10.1023/b:rugc.0000039090.05255.64

  日期：2004.5

  Acid-catalyzed N-adamanthylation of C-C-linked pyrazolyl- and tetrazolylpyrazoles in H3PO4-AcOH (4:1) or H2SO4 involves, depending on conditions, one or both rings. The mutual effect of the rings is weak. C-N-Linked azolylpyrazoles are a conjugated system, and the formation of N-adamanthyl derivatives is strongly affected by the second azolyl ring.