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

• ChemBase ID: 49421
• Molecular Formular: C11H19ClN4O
• Molecular Mass: 258.74776
• Monoisotopic Mass: 258.12473893
• SMILES: c1(c2c([nH]n1)CCNC2)C(=O)NC(C)(C)C.Cl
• Canonical SMILES: O=C(c1n[nH]c2c1CNCC2)NC(C)(C)C.Cl
• InChI: InChI=1S/C11H18N4O.ClH/c1-11(2,3)13-10(16)9-7-6-12-5-4-8(7)14-15-9;/h12H,4-6H2,1-3H3,(H,13,16)(H,14,15);1H
• InChIKey: OLWAJKDKCNXRDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562446
• PubChem SID: 162054184
• PubChem CID: 56832047

CALCULATED PROPERTIES

• Acid pKa: 11.869224
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.6239395
• LogD (pH = 7.4): -0.9157138
• Log P: 0.08109313
• Molar Refractivity: 63.6996 cm^3
• Polarizability: 23.596775 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false