1H-Pyrazol-5-ol, 1-(1-methylethyl)-3-(trifluoromethyl)- | 143706-77-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1H-Pyrazol-5-ol, 1-(1-methylethyl)-3-(trifluoromethyl)-
• CAS: 143706-77-8
• 化学式: C₇H₉F₃N₂O
• 分子量: 194.156
• InChiKey: UYAJEUUVECNSPN-UHFFFAOYSA-N

物化性质

• 沸点：
  238.1±35.0 °C(Predicted)
• 密度：
  1.36±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.19
• 重原子数：
  13.0
• 可旋转键数：
  1.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  38.05
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  1H-Pyrazol-5-ol, 1-(1-methylethyl)-3-(trifluoromethyl)- 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 5.0h， 生成 5-hydroxy-1-isopropyl-4-(1-methyl-2-propenyl)-3-trifluoromethylpyrazole
  参考文献：
  名称：

  Substituent Influenced Alkylation of 3-Substituted 5-Hydroxypyrazoles: Claisen Rearrangement of 5-Allyoxypyrazoles

  摘要：

  Conspicuous substituent effects of 3-substituted 5-hydroxypyrazoles in the process of alkylation and subsequent [3,3]-sigmatropic rearrangement of the resulting alkylated products are described.

  DOI：

  10.3987/com-93-6334
• 作为产物：
  描述：

  异丙基肼盐酸盐 、 三氟乙酰乙酸乙酯 在 盐酸 作用下， 以 乙醇 为溶剂， 以47.4 %的产率得到1H-Pyrazol-5-ol, 1-(1-methylethyl)-3-(trifluoromethyl)-
  参考文献：
  名称：

  [EN] SPIROCYCLIC MODULATORS OF CHOLESTEROL BIOSYNTHESIS AND THEIR USE FOR PROMOTING REMYELINATION
  [FR] MODULATEURS SPIROCYCLIQUES DE LA BIOSYNTHÈSE DU CHOLESTÉROL ET LEUR UTILISATION POUR FAVORISER LA REMYÉLINISATION

  摘要：

  The subject matter described herein is directed to myelin-promoting compounds of Formula I and pharmaceutical salts thereof, methods of preparing the compounds, pharmaceutical compositions comprising the compounds, and methods of administering the compounds for the treatment of myelin-related disorders.

  公开号：

  WO2023097234A1

文献信息

• Cyclocondensation of alkylhydrazines and .beta.-substituted acetylenic esters: synthesis of 3-hydroxypyrazoles
  作者：Bruce C. Hamper、Mitchell L. Kurtzweil、James P. Beck

  DOI：10.1021/jo00047a021

  日期：1992.10

  Addition of monosubstituted alkylhydrazines to acetylenic esters with either electron-withdrawing or sterically bulky beta-substituents afforded 1-alkyl-3-hydroxy-5-substituted-pyrazoles 1 as the major regioisomeric product. By comparison, the classical cyclocondensation of alkylhydrazines with beta-keto esters gives the regioisomeric pyrazol-5-ones 2. The reaction solvent employed in these cyclocondensations can have a profound effect on regioisomeric product ratios. Addition of methylhydrazine to 5g in methylene chloride gave regiospecific formation of pyrazolinone 2o, whereas addition in water-methanol mixtures afforded hydroxypyrazole 1o as the major product. Structural assignment of regioisomers 1 and 2 are based on C-13 NMR chemical shifts, long-range heteronuclear coupling constants, and comparisons with regiochemically known hydroxypyrazoles and/or pyrazolinones. Additions of acetylene 5b to 1,1-dimethylhydrazine afforded either acyclic enehydrazone 12 or pyrazolium betaine 13 depending on the reaction conditions.