5-[3-(3-cyano-4,6-dimethyl-2-oxo-2H-pyridin-1-yl)-propoxy]-3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid methyl ester | 1337882-98-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5-[3-(3-cyano-4,6-dimethyl-2-oxo-2H-pyridin-1-yl)-propoxy]-3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid methyl ester
• 英文别名: Methyl 5-[3-(3-cyano-4,6-dimethyl-2-oxopyridin-1-yl)propoxy]-3-methyl-1-phenylpyrazole-4-carboxylate；methyl 5-[3-(3-cyano-4,6-dimethyl-2-oxopyridin-1-yl)propoxy]-3-methyl-1-phenylpyrazole-4-carboxylate
• CAS: 1337882-98-0
• 化学式: C₂₃H₂₄N₄O₄
• 分子量: 420.468
• InChiKey: FWJYTWVPLWAFIE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  31
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  97.4
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  4-(bis(methylsulfanyl)methylene)-5-methyl-2-phenyl-2,4-dihydropyrazol-3-one 在 sodium ethanolate 、 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 81.0h， 生成 5-[3-(3-cyano-4,6-dimethyl-2-oxo-2H-pyridin-1-yl)-propoxy]-3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid methyl ester 、 5-[3-(3-cyano-4,6-dimethylpyridin-2-yloxy)propoxy]-3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid methyl ester
  参考文献：
  名称：

  Synthesis of pyrazole-based 1,5-diaryl compounds as potent anti-inflammatory agents

  摘要：

  Series of 1,5-diaryl pyrazole ester derivatives have been synthesized and found to contain potent inhibitory activity against cyclooxygenase-2 (COX-2) enzyme. The article describes synthesis of the target pyrazole analogs and biological assay using Carrageenan induced rat paw for investigation.

  DOI：

  10.1007/s00044-011-9774-2

文献信息

• Selective induced polarization through electron transfer in acetone and pyrazole ester derivatives via C–H⋯OC interaction
  作者：Ashish Kumar Tewari、Priyanka Srivastava、Ved P. Singh、Praveen Singh、Ranjeet Kumar、Ranjana S. Khanna、Pankaj Srivastava、Ramachandran Gnanasekaran、Pavel Hobza

  DOI：10.1039/c4nj00679h

  日期：——

  A set of organic compounds (pyrazole ester derivatives,viz.5-[3-(substituted)-propoxy]-3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid methyl ester and 5-[2-(substituted)-ethoxy]-3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid methyl ester) was synthesized and their affinity and stability towards the acetone molecule were tested by NMR.

  一组有机化合物（吡唑酯衍生物，即5-[3-(取代基)-丙氧基]-3-甲基-1-苯基-1H-吡唑-4-羧酸甲酯和5-[2-(取代基)-乙氧基]-3-甲基-1-苯基-1H-吡唑-4-羧酸甲酯）被合成，并通过核磁共振测试它们与丙酮分子的亲和力和稳定性。