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

• ChemBase ID: 49073
• Molecular Formular: C12H21ClN4O
• Molecular Mass: 272.77434
• Monoisotopic Mass: 272.14038899
• SMILES: c1(c2c([nH]n1)CCNC2)C(=O)N(CCCC)C.Cl
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1CNCC2)CCCC.Cl
• InChI: InChI=1S/C12H20N4O.ClH/c1-3-4-7-16(2)12(17)11-9-8-13-6-5-10(9)14-15-11;/h13H,3-8H2,1-2H3,(H,14,15);1H
• InChIKey: MIRDYOABNFVREJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562296
• PubChem SID: 162053836
• PubChem CID: 56831972

CALCULATED PROPERTIES

• Acid pKa: 12.851987
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1299427
• LogD (pH = 7.4): -0.42161575
• Log P: 0.5747086
• Molar Refractivity: 68.6643 cm^3
• Polarizability: 25.433481 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false