ethyl (E)-1-(2-(4-chlorophenyl)-2-(hydroxyimino)ethyl)-3-phenyl-1H-pyrazole-5-carboxylate | 1245459-25-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: ethyl (E)-1-(2-(4-chlorophenyl)-2-(hydroxyimino)ethyl)-3-phenyl-1H-pyrazole-5-carboxylate
• 英文别名: ethyl 2-[(2E)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]-5-phenylpyrazole-3-carboxylate
• CAS: 1245459-25-9
• 化学式: C₂₀H₁₈ClN₃O₃
• 分子量: 383.834
• InChiKey: VLADZFHNQDNKLF-NKFKGCMQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  27
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  76.7
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  ethyl 1-(2-(4-chlorophenyl)-2-oxoethyl)-3-phenyl-1H-pyrazole-5-carboxylate 在 盐酸羟胺 、 sodium acetate 作用下， 以 乙醇 为溶剂， 生成 ethyl (Z)-1-(2-(4-chlorophenyl)-2-(hydroxyimino)ethyl)-3-phenyl-1H-pyrazole-5-carboxylate 、 ethyl (E)-1-(2-(4-chlorophenyl)-2-(hydroxyimino)ethyl)-3-phenyl-1H-pyrazole-5-carboxylate
  参考文献：
  名称：

  Synthesis of novel oxime-containing pyrazole derivatives and discovery of regulators for apoptosis and autophagy in A549 lung cancer cells

  摘要：

  A series of novel oxime-containing pyrazole derivatives were synthesized by the reaction of ethyl 3-phenyl-1H-pyrazole-5-carboxylate derivatives and 2-bromo-1-phenylethanone followed by the reaction with hydroxylamine hydrochloride. The structures were determined by IR, (1)H NMR, HRMS, and X-ray analysis. A dose-and time-dependent inhibition of proliferation was observed in A549 lung cancer cell after compound treatment. Inhibition of growth was mainly attributed to the autophagy induction. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.06.121

文献信息

• Synthesis of novel oxime-containing pyrazole derivatives and discovery of regulators for apoptosis and autophagy in A549 lung cancer cells
  作者：Liang-Wen Zheng、Ying Li、Di Ge、Bao-Xiang Zhao、Ying-Rui Liu、Hong-Shui Lv、Jun Ding、Jun-Ying Miao

  DOI：10.1016/j.bmcl.2010.06.121

  日期：2010.8

  A series of novel oxime-containing pyrazole derivatives were synthesized by the reaction of ethyl 3-phenyl-1H-pyrazole-5-carboxylate derivatives and 2-bromo-1-phenylethanone followed by the reaction with hydroxylamine hydrochloride. The structures were determined by IR, (1)H NMR, HRMS, and X-ray analysis. A dose-and time-dependent inhibition of proliferation was observed in A549 lung cancer cell after compound treatment. Inhibition of growth was mainly attributed to the autophagy induction. (C) 2010 Elsevier Ltd. All rights reserved.