5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]thiophene-2-carboxylic acid

• ChemBase编号: 99079
• 分子式: C10H7F3N2O2S
• 平均质量: 276.2349896
• 单一同位素质量: 276.01803313
• SMILES: n1(C)c(cc(n1)C(F)(F)F)c1ccc(s1)C(=O)O
• Canonical SMILES: Cn1nc(cc1c1ccc(s1)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C10H7F3N2O2S/c1-15-5(4-8(14-15)10(11,12)13)6-2-3-7(18-6)9(16)17/h2-4H,1H3,(H,16,17)
• InChIKey: CQGIJDSTTJYEES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]thiophene-2-carboxylic acid
• IUPAC传统名: 5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid
• 别名: 2-Carboxy-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]thiophene; 5-(5-Carboxythien-2-yl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole; 5-[1-Methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]thiophene-2-carboxylic acid 97%

登记号

• CAS号: 175202-29-6
• MDL号: MFCD00085143
• PubChem SID: 162085376
• PubChem CID: 2775668

理论计算性质

• Acid pKa: 3.3343513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.64893025
• LogD (pH = 7.4): -0.6194088
• Log P: 2.7992015
• 摩尔折射率: 69.507 cm^3
• 极化性: 22.18435 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 213-218°C

安全信息

• 保存注意事项: Irritant/Stench