1-phenyl-3-(pyridin-4-yl)-1H-pyrazole-4-carboxylic acid 3-isopropylphenyl ester | 1423021-46-8

• 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-phenyl-3-(pyridin-4-yl)-1H-pyrazole-4-carboxylic acid 3-isopropylphenyl ester
• 英文别名: (3-Propan-2-ylphenyl) 1-phenyl-3-pyridin-4-ylpyrazole-4-carboxylate；(3-propan-2-ylphenyl) 1-phenyl-3-pyridin-4-ylpyrazole-4-carboxylate
• CAS: 1423021-46-8
• 化学式: C₂₄H₂₁N₃O₂
• 分子量: 383.45
• InChiKey: URFZUYKHQIEUIN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  29
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  57
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  1-苯基-3-(4-吡啶基)-1H-吡唑-4-甲醛 在 potassium permanganate 、 氯甲酸乙酯 、 三乙胺 作用下， 以 二氯甲烷 、 水 、 丙酮 为溶剂， 反应 3.0h， 生成 1-phenyl-3-(pyridin-4-yl)-1H-pyrazole-4-carboxylic acid 3-isopropylphenyl ester
  参考文献：
  名称：

  Synthesis, cytotoxicity, and molecular properties prediction of novel 1,3-diarylpyrazole derivatives

  摘要：

  A novel combinatorial library of ester and amide derivatives of 1,3-diarylpyrazoles was designed and synthesized. Anticancer activities of these compounds were assessed against MCF7, MDA-MB-231, HeLa, Raji, and HL60 human cancer cells by MTT assay. Out of these, compounds 4c and 5f were found as the most promising anticancer agents with IC50 values of 8.12 and 9.63 mu M in Raji cells, respectively. All compounds exhibited suitable drug-like characteristics according to Lipinski's rule.

  DOI：

  10.1007/s00044-013-0505-8

文献信息

• Synthesis, cytotoxicity, and molecular properties prediction of novel 1,3-diarylpyrazole derivatives
  作者：Sultan Nacak Baytas、Nazan Inceler、Akın Yılmaz

  DOI：10.1007/s00044-013-0505-8

  日期：2013.10

  A novel combinatorial library of ester and amide derivatives of 1,3-diarylpyrazoles was designed and synthesized. Anticancer activities of these compounds were assessed against MCF7, MDA-MB-231, HeLa, Raji, and HL60 human cancer cells by MTT assay. Out of these, compounds 4c and 5f were found as the most promising anticancer agents with IC50 values of 8.12 and 9.63 mu M in Raji cells, respectively. All compounds exhibited suitable drug-like characteristics according to Lipinski's rule.