5-bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazole

• ChemBase编号: 310122
• 分子式: C5H4BrF3N2
• 平均质量: 228.9978696
• 单一同位素质量: 227.9509948
• SMILES: c1(nn(c(c1)Br)C)C(F)(F)F
• Canonical SMILES: FC(c1cc(n(n1)C)Br)(F)F
• InChI: InChI=1S/C5H4BrF3N2/c1-11-4(6)2-3(10-11)5(7,8)9/h2H,1H3
• InChIKey: HBGAUXPKRSEUFW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 524740-42-9

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.1339123
• LogD (pH = 7.4): 2.1339128
• Log P: 2.1339128
• 摩尔折射率: 47.9679 cm^3
• 极化性: 13.635255 Å^3
• 极化表面积: 17.82 Å^2