1-{1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-N-phenylpiperidine-3-carboxamide hydrochloride

• ChemBase ID: 54991
• Molecular Formular: C20H26ClN5O2
• Molecular Mass: 403.90574
• Monoisotopic Mass: 403.17750278
• SMILES: C1CNCc2c1n(nc2C(=O)N1CC(CCC1)C(=O)Nc1ccccc1)C.Cl
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1nn(c2c1CNCC2)C)Nc1ccccc1.Cl
• InChI: InChI=1S/C20H25N5O2.ClH/c1-24-17-9-10-21-12-16(17)18(23-24)20(27)25-11-5-6-14(13-25)19(26)22-15-7-3-2-4-8-15;/h2-4,7-8,14,21H,5-6,9-13H2,1H3,(H,22,26);1H
• InChIKey: FJDCASWWINTZRO-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-phenylpiperidine-3-carboxamide hydrochloride
• IUPAC Traditional name: 1-{1-methyl-4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-N-phenylpiperidine-3-carboxamide hydrochloride
• Synonyms: 1-[(1-Methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)-carbonyl]-N-phenylpiperidine-3-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD12028318
• PubChem SID: 162059754
• PubChem CID: 71299302

CALCULATED PROPERTIES

• Acid pKa: 13.979795
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6580848
• LogD (pH = 7.4): 0.0524785
• Log P: 1.0378057
• Molar Refractivity: 116.5119 cm^3
• Polarizability: 39.102562 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