2-(5-(benzo[d][1,3]dioxol-5-yl)-1-phenyl-1H-pyrazol-3-yl)-4-methylphenol | 361574-24-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-(5-(benzo[d][1,3]dioxol-5-yl)-1-phenyl-1H-pyrazol-3-yl)-4-methylphenol
• 英文别名: 2-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]-4-methylphenol
• CAS: 361574-24-5
• 化学式: C₂₃H₁₈N₂O₃
• 分子量: 370.408
• InChiKey: VTPYGHGYQZFHNG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  28
• 可旋转键数：
  3
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  56.5
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  6-Methyl-3',4'-methylendioxy-flavanon 、 苯肼 在 磷酸三甲酯 作用下， 反应 12.0h， 以53%的产率得到2-(5-(benzo[d][1,3]dioxol-5-yl)-1-phenyl-1H-pyrazol-3-yl)-4-methylphenol
  参考文献：
  名称：

  One-Pot Synthesis of 1,3,5-Triarylpyrazoles

  摘要：

  A series of novel 1,3,5-triarylpyrazoles were synthesized from flavanones, arylhydrazines, and trimethyl phosphate in an one-pot procedure. Facile reaction process, easy after-reaction workshop, and good yields are the distinct characteristics of the developed protocol. The target compounds were characterized by element analysis, infrared ray (IR), 1H NMR spectra, and electrospray ionization-mass spectrometry. The structure of representative compound (C23H20N2O3, Mr = 372.42) was further confirmed by X-ray diffraction. It crystallizes in monoclinic, space group P 21/c, a = 8.9720(5), b = 24.5523(13), c = 8.9687(6) angstrom, = 90.0000, = 102.6417(17), = 90.0000 degrees, V = 1927.76(20) angstrom 3, Z = 4, (MoK) = 0.086, F(000) = 784, Dc = 1.283 g/cm3, the final R = 0.0349 and wR = 0.0844 for 1668 observed reflections (I > 2 sigma(I))

  DOI：

  10.1002/jhet.927