N-butyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide hydrochloride

• ChemBase ID: 49320
• Molecular Formular: C11H19ClN4O
• Molecular Mass: 258.74776
• Monoisotopic Mass: 258.12473893
• SMILES: c1(c2c([nH]n1)CCNC2)C(=O)NCCCC.Cl
• Canonical SMILES: CCCCNC(=O)c1n[nH]c2c1CNCC2.Cl
• InChI: InChI=1S/C11H18N4O.ClH/c1-2-3-5-13-11(16)10-8-7-12-6-4-9(8)14-15-10;/h12H,2-7H2,1H3,(H,13,16)(H,14,15);1H
• InChIKey: MCJMVPQJYCIDLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide hydrochloride
• IUPAC Traditional name: N-butyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide hydrochloride
• Synonyms: N-Butyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]-pyridine-3-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD13562384
• PubChem SID: 162054083
• PubChem CID: 56832024

CALCULATED PROPERTIES

• Acid pKa: 11.87555
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.3540747
• LogD (pH = 7.4): -0.64586854
• Log P: 0.3510325
• Molar Refractivity: 63.7676 cm^3
• Polarizability: 23.596783 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false