ethyl 1-(4-chlorobenzyl)-3-phenyl-1H-pyrazole-5-carboxylate | 618070-53-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: ethyl 1-(4-chlorobenzyl)-3-phenyl-1H-pyrazole-5-carboxylate
• 英文别名: ethyl 2-[(4-chlorophenyl)methyl]-5-phenylpyrazole-3-carboxylate
• CAS: 618070-53-4
• 化学式: C₁₉H₁₇ClN₂O₂
• 分子量: 340.809
• InChiKey: MBUXRFNLZCQKJX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  24
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  44.1
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  ethyl 1-(4-chlorobenzyl)-3-phenyl-1H-pyrazole-5-carboxylate 在 肼 、 三氯氧磷 作用下， 以 甲醇 为溶剂， 生成 2-(3-butyl-1-chloroimidazo[1,5-a]pyridin-7-yl)-5-(1-(4-chlorobenzyl)-3-phenyl-1H-pyrazol-5-yl)-1,3,4-oxadiazole
  参考文献：
  名称：

  The synthesis, characterization and optical properties of novel 5-(3-aryl-1H-pyrazol-5-yl)-2-(3-butyl-1-chloroimidazo[1,5-a]pyridin-7-yl)-1,3,4-oxadiazole

  摘要：

  A series of novel 5-(3-aryl-1H-pyrazol-5-yl)-2-(3-butyl-1-chloroimidazo[1,5-a]- pyridin-7-yl)-1,3,4-oxadiazole derivatives has been synthesized from 3-butyl-1-chloroimidazo[1,5-a]pyridine-7-carboxylic acid and ethyl 3-aryl-1H-pyrazole-5-carboxylate. The compounds were characterized using IR, H-1 NMR, HRMS and UV vis absorption. The fluorescence spectral characteristics of the compounds in dichloromethane were investigated. The results showed that absorption lambda(max) and emission lambda(max) was less correlated with substituent groups on N-1 position of pyrazole moiety and para position of benzene moiety. The calculated molecular orbital correlates well with their absorption. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2013.12.016
• 作为产物：
  描述：

  4-苯基-2,4-二氧丁酸乙酯 在 potassium carbonate 、 一水合肼 作用下， 以 溶剂黄146 、 乙腈 为溶剂， 反应 23.0h， 生成 ethyl 1-(4-chlorobenzyl)-3-phenyl-1H-pyrazole-5-carboxylate
  参考文献：
  名称：

  10.1016/j.bmc.2024.117787

  摘要：

  DOI：

  10.1016/j.bmc.2024.117787

文献信息

• Divergent synthesis of 1,3,5-tri and 1,3-disubstituted pyrazoles under transition metal-free conditions
  作者：Liyao Ma、Pengcheng Ou、Xueliang Huang

  DOI：10.1039/d0ob01478h

  日期：——

  Pyrazole cores are common structural motifs existing in various agrochemicals and pharmaceuticals. Herein, a transition metal-free, three-component reaction of arylaldehydes, ethyl acrylate and N-tosylhydrazones is described, which leads to the formation of 1,3,5-trisubstituted and 1,3-disubstituted pyrazoles divergently under slightly different conditions.

  吡唑核心是存在于各种农用化学品和药物中的常见结构基序。本文描述了芳醛、丙烯酸乙酯和N-甲苯磺酰腙的无过渡金属的三组分反应，该反应导致在稍有不同的条件下不同地形成 1,3,5-三取代和 1,3-二取代吡唑。