N-(1-hydroxy-2-methylpropan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide hydrochloride

• ChemBase ID: 49629
• Molecular Formular: C11H19ClN4O2
• Molecular Mass: 274.74716
• Monoisotopic Mass: 274.11965355
• SMILES: c1(c2c([nH]n1)CCNC2)C(=O)NC(CO)(C)C.Cl
• Canonical SMILES: OCC(NC(=O)c1n[nH]c2c1CNCC2)(C)C.Cl
• InChI: InChI=1S/C11H18N4O2.ClH/c1-11(2,6-16)13-10(17)9-7-5-12-4-3-8(7)14-15-9;/h12,16H,3-6H2,1-2H3,(H,13,17)(H,14,15);1H
• InChIKey: BQIVQJQNFBJNBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-hydroxy-2-methylpropan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide hydrochloride
• IUPAC Traditional name: N-(1-hydroxy-2-methylpropan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide hydrochloride
• Synonyms: N-(2-Hydroxy-1,1-dimethylethyl)-4,5,6,7-tetra-hydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide HCl

Database IDs

• MDL Number: MFCD13562589
• PubChem SID: 162054392
• PubChem CID: 56832122

CALCULATED PROPERTIES

• Acid pKa: 11.86591
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -3.6708302
• LogD (pH = 7.4): -1.9625996
• Log P: -0.96581686
• Molar Refractivity: 65.2433 cm^3
• Polarizability: 24.249432 Å^3
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false