1-{1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-N-(2-methylphenyl)piperidine-3-carboxamide hydrochloride

• ChemBase ID: 37818
• Molecular Formular: C21H28ClN5O2
• Molecular Mass: 417.93232
• Monoisotopic Mass: 417.19315284
• SMILES: C1CNCc2c1n(nc2C(=O)N1CC(CCC1)C(=O)Nc1ccccc1C)C.Cl
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1nn(c2c1CNCC2)C)Nc1ccccc1C.Cl
• InChI: InChI=1S/C21H27N5O2.ClH/c1-14-6-3-4-8-17(14)23-20(27)15-7-5-11-26(13-15)21(28)19-16-12-22-10-9-18(16)25(2)24-19;/h3-4,6,8,15,22H,5,7,9-13H2,1-2H3,(H,23,27);1H
• InChIKey: CNIUZBLYHJRXOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-N-(2-methylphenyl)piperidine-3-carboxamide hydrochloride
• IUPAC Traditional name: 1-{1-methyl-4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-N-(2-methylphenyl)piperidine-3-carboxamide hydrochloride
• Synonyms: N-(2-Methylphenyl)-1-[(1-methyl-4,5,6,7-tetrahydro -1H-pyrazolo[4,3-c]pyridin-3-yl)carbonyl]piperidin

Database IDs

• MDL Number: MFCD12028327
• PubChem SID: 161001125
• PubChem CID: 46737021

CALCULATED PROPERTIES

• Acid pKa: 14.131063
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1446635
• LogD (pH = 7.4): 0.5658999
• Log P: 1.551227
• Molar Refractivity: 121.5531 cm^3
• Polarizability: 40.8652 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false