5-chloro-1-methyl-4-{[2-(4-nitrophenyl)hydrazin-1-ylidene]methyl}-3-(trifluoromethyl)-1H-pyrazole

• ChemBase编号: 95725
• 分子式: C12H9ClF3N5O2
• 平均质量: 347.6803696
• 单一同位素质量: 347.03968689
• SMILES: n1c(c(c(n1C)Cl)/C=N/Nc1ccc(cc1)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)N/N=C/c1c(Cl)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C12H9ClF3N5O2/c1-20-11(13)9(10(19-20)12(14,15)16)6-17-18-7-2-4-8(5-3-7)21(22)23/h2-6,18H,1H3
• InChIKey: KVSWJIZIGAEKCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-1-methyl-4-{[2-(4-nitrophenyl)hydrazin-1-ylidene]methyl}-3-(trifluoromethyl)-1H-pyrazole
• IUPAC传统名: 5-chloro-1-methyl-4-{[2-(4-nitrophenyl)hydrazin-1-ylidene]methyl}-3-(trifluoromethyl)pyrazole
• 别名: 5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxaldehyde 4-(4-nitrophenyl)hydrazone

登记号

• MDL号: MFCD00174242
• PubChem SID: 162082374
• PubChem CID: 9582286

理论计算性质

• Acid pKa: 14.678229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7508876
• LogD (pH = 7.4): 3.7511659
• Log P: 3.7512112
• 摩尔折射率: 91.0154 cm^3
• 极化性: 27.459848 Å^3
• 极化表面积: 88.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true