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

• ChemBase ID: 49345
• Molecular Formular: C10H15ClN4O
• Molecular Mass: 242.7053
• Monoisotopic Mass: 242.0934388
• SMILES: c1(c2c([nH]n1)CCNC2)C(=O)NCC=C.Cl
• Canonical SMILES: C=CCNC(=O)c1n[nH]c2c1CNCC2.Cl
• InChI: InChI=1S/C10H14N4O.ClH/c1-2-4-12-10(15)9-7-6-11-5-3-8(7)13-14-9;/h2,11H,1,3-6H2,(H,12,15)(H,13,14);1H
• InChIKey: RYGMRLSKLNPYQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide hydrochloride
• IUPAC Traditional name: N-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide hydrochloride
• Synonyms: N-Allyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]-pyridine-3-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD13562403
• PubChem SID: 162054108
• PubChem CID: 56832026

CALCULATED PROPERTIES

• Acid pKa: 11.870519
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.9466746
• LogD (pH = 7.4): -1.2384557
• Log P: -0.2416167
• Molar Refractivity: 59.0567 cm^3
• Polarizability: 21.5156 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false