2-(5-Methanesulfonyl-pyridin-2-yl)-4-methyl-5-trifluoromethyl-2H-pyrazol-3-ol | 876621-13-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 2-(5-Methanesulfonyl-pyridin-2-yl)-4-methyl-5-trifluoromethyl-2H-pyrazol-3-ol
• CAS: 876621-13-5
• 化学式: C₁₁H₁₀F₃N₃O₃S
• 分子量: 321.28
• InChiKey: TVUNNUJJNFISSR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  21.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  85.08
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  2-(5-Methanesulfonyl-pyridin-2-yl)-4-methyl-5-trifluoromethyl-2H-pyrazol-3-ol 、 alkaline earth salt of/the/ methylsulfuric acid 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 2-[5-(1-Ethyl-propoxy)-4-methyl-3-trifluoromethyl-pyrazol-1-yl]-5-methanesulfonyl-pyridine
  参考文献：
  名称：

  5-Heteroatom-substituted pyrazoles as canine COX-2 inhibitors: Part 2. Structure–activity relationship studies of 5-alkylethers and 5-thioethers

  摘要：

  Structure-activity relationship (SAR) studies of novel 2-[3-trifluoromethyl-5-alky](thio)ether pyrazo-1-yl]-5-methanesulfonyl pyridine derivatives for canine COX enzymes are described. The 4-cyano-5-alkyl ethers were found to have excellent potency and selectivity, whereas the 5-thioethers were potent but less selective than the ether analogs in a canine whole blood, (CWB) COX-2 assay. (C) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.11.110
• 作为产物：
  描述：

  2-甲基-4,4,4-三氟乙酰乙酸乙酯 、 (5-methanesulfonylpyridin-2-yl)hydrazine hydrochloride 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 反应 16.5h， 生成 2-(5-Methanesulfonyl-pyridin-2-yl)-4-methyl-5-trifluoromethyl-2H-pyrazol-3-ol
  参考文献：
  名称：

  5-Heteroatom-substituted pyrazoles as canine COX-2 inhibitors: Part 2. Structure–activity relationship studies of 5-alkylethers and 5-thioethers

  摘要：

  Structure-activity relationship (SAR) studies of novel 2-[3-trifluoromethyl-5-alky](thio)ether pyrazo-1-yl]-5-methanesulfonyl pyridine derivatives for canine COX enzymes are described. The 4-cyano-5-alkyl ethers were found to have excellent potency and selectivity, whereas the 5-thioethers were potent but less selective than the ether analogs in a canine whole blood, (CWB) COX-2 assay. (C) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.11.110