1-methyl-3-(2'-hydroxyphenyl)-5-(4''-methoxyphenyl)pyrazole | 1313861-88-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-methyl-3-(2'-hydroxyphenyl)-5-(4''-methoxyphenyl)pyrazole
• CAS: 1313861-88-9
• 化学式: C₁₇H₁₆N₂O₂
• 分子量: 280.326
• InChiKey: GSQWELGELBPVAN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.47
• 重原子数：
  21.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  47.28
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  对甲氧基苯甲酰氯 在 sodium hydroxide 作用下， 以 吡啶 、 乙醇 为溶剂， 反应 6.0h， 生成 1-methyl-3-(2'-hydroxyphenyl)-5-(4''-methoxyphenyl)pyrazole 、 1-methyl-5-(2'-hydroxyphenyl)-3-(4''-methoxyphenyl)pyrazole
  参考文献：
  名称：

  Synthesis, spectroscopic characterisation and X-ray analysis of regioisomeric 1,3,5-trisubstituted pyrazoles

  摘要：

  A new series of regioisomeric 1,3,5-trisubstituted pyrazoles 7-9(a,b) have been synthesized by the reaction of beta-diketones (4-6) with methyl hydrazine in ethanol. All the compounds are characterised by the FT-IR, H-1, C-13 NMR and mass spectrometry. The crystal structure of compounds 7a, 7b and minor isomer 8b have been determined by X-ray single crystal analysis which showed either of the substituted groups attached to pyrazole ring are essentially non-planar to the central pyrazole ring. Addition of trace amounts of acetic acid during the synthesis of compound 8 resulted in an unexpected compound 10 which is characterised by the X-ray single crystal analysis and is essentially planar. However, crystal structure of 10 is already reported. All structures are further stabilized by the classic and non-classic inter- and intramolecular hydrogen bonding. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2011.04.014