4-bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid

• ChemBase编号: 278226
• 分子式: C6H4BrF3N2O2
• 平均质量: 273.0073696
• 单一同位素质量: 271.94082404
• SMILES: c1(c(c(n(n1)C)C(=O)O)Br)C(F)(F)F
• Canonical SMILES: OC(=O)c1n(C)nc(c1Br)C(F)(F)F
• InChI: InChI=1S/C6H4BrF3N2O2/c1-12-3(5(13)14)2(7)4(11-12)6(8,9)10/h1H3,(H,13,14)
• InChIKey: YAJINUFLHMNOQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid
• IUPAC传统名: 4-bromo-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxylic acid
• 别名: 4-bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid

登记号

• MDL号: MFCD03419670
• PubChem SID: 164334136
• PubChem CID: 7018463

理论计算性质

• Acid pKa: 3.1590142
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.30457017
• LogD (pH = 7.4): -1.4412388
• Log P: 2.0111413
• 摩尔折射率: 55.3196 cm^3
• 极化性: 16.209518 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.388

产品相关信息

• 纯度: 95%