5-methyl-2-phenyl-2H-pyrazole-3,4-dione 4-[(2-hydroxy-5-nitro-phenyl)-hydrazone] | 18921-89-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 5-methyl-2-phenyl-2H-pyrazole-3,4-dione 4-[(2-hydroxy-5-nitro-phenyl)-hydrazone]
• 英文别名: (Z)-4-(2-hydroxy-5-nitrophenyl)hydrazono-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one；5-methyl-2-phenyl-2H-pyrazole-3,4-dione 4-[(2-hydroxy-5-nitro-phenyl)-hydrazone]；5-methyl-2-phenyl-2H-pyrazole-3,4-dione-4-((Z)-2-hydroxy-5-nitro-phenylhydrazone)；5-Methyl-2-phenyl-2H-pyrazol-3,4-dion-4-((Z)-2-hydroxy-5-nitro-phenylhydrazon)
• CAS: 18921-89-6
• 化学式: C₁₆H₁₃N₅O₄
• 分子量: 339.31
• InChiKey: HLRKOTFNSMREPF-SDXDJHTJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.49
• 重原子数：
  25.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  120.43
• 氢给体数：
  2.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  水 、 5-methyl-2-phenyl-2H-pyrazole-3,4-dione 4-[(2-hydroxy-5-nitro-phenyl)-hydrazone] 、 nickel dichloride 以 乙醇 为溶剂， 反应 1.0h， 生成 [Ni(II)((Z)-4-(2-hydroxy-5-nitrophenyl)hydrazono-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one-2H)]*2H2O
  参考文献：
  名称：

  Coordination Compounds of Bivalent Metals with (Z)-4-(2-Hydroxy-5-nitrophenyl)hydrazono-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one: Crystal and Molecular Structure of C16H13N5O4

  摘要：

  Five novel metal coordination compounds with (Z)-4-(2-hydroxy-5-nitrophenyl)hydrazono-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one (H2L) have been prepared and isolated in crystalline state. Crystal and molecular structure of H2L have been established by X-ray diffraction study. A molecule of the organic compound exists in crystal state as a nearly flat hydrazo tautomer stabilized by intramolecular hydrogen bonds. Metal coordination is tridentate chelate, which has been confirmed by IR, electronic, H-1 NMR, and EPR spectroscopy and DFT/B3LYP quantum chemical modeling. Coloristic and fungicidal properties of H2L and its metal complexes have been studied.

  DOI：

  10.1134/s0036023618070112