5-chloro-1-methyl-N'-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-3-carbohydrazide

• ChemBase ID: 95675
• Molecular Formular: C12H11ClF3N5O
• Molecular Mass: 333.6968496
• Monoisotopic Mass: 333.06042234
• SMILES: n1c(cc(n1C)Cl)C(=O)NNc1cc(cc(n1)C)C(F)(F)F
• Canonical SMILES: Cc1nc(NNC(=O)c2nn(c(c2)Cl)C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C12H11ClF3N5O/c1-6-3-7(12(14,15)16)4-10(17-6)18-19-11(22)8-5-9(13)21(2)20-8/h3-5H,1-2H3,(H,17,18)(H,19,22)
• InChIKey: LUBGXUKNVKJOBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-methyl-N'-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-3-carbohydrazide
• IUPAC Traditional name: 5-chloro-1-methyl-N'-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]pyrazole-3-carbohydrazide
• Synonyms: N'3-[6-methyl-4-(trifluoromethyl)-2-pyridyl]-5-chloro-1-methyl-1H-pyrazole-3-carbohydrazide

Database IDs

• MDL Number: MFCD00106219
• PubChem SID: 162082324
• PubChem CID: 2780209

CALCULATED PROPERTIES

• Acid pKa: 11.291914
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1830463
• LogD (pH = 7.4): 2.4402673
• Log P: 2.4448586
• Molar Refractivity: 86.8761 cm^3
• Polarizability: 26.696991 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true