4-(trifluoromethyl)phenyl 3-[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enoate

• ChemBase编号: 95761
• 分子式: C15H9ClF6N2O2
• 平均质量: 398.6875792
• 单一同位素质量: 398.02567454
• SMILES: n1c(c(c(n1C)Cl)/C=C/C(=O)Oc1ccc(cc1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(Oc1ccc(cc1)C(F)(F)F)/C=C/c1c(Cl)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C15H9ClF6N2O2/c1-24-13(16)10(12(23-24)15(20,21)22)6-7-11(25)26-9-4-2-8(3-5-9)14(17,18)19/h2-7H,1H3
• InChIKey: UGEMOBDEQOOCIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(trifluoromethyl)phenyl 3-[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enoate
• IUPAC传统名: 4-(trifluoromethyl)phenyl 3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate
• 别名: 4-(trifluoromethyl)phenyl 3-[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]acrylate

登记号

• MDL号: MFCD00209292
• PubChem SID: 162082410
• PubChem CID: 5709211

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.0617347
• LogD (pH = 7.4): 5.0617347
• Log P: 5.0617347
• 摩尔折射率: 92.8913 cm^3
• 极化性: 29.295292 Å^3
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false