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

• ChemBase ID: 49681
• Molecular Formular: C13H15ClN4O
• Molecular Mass: 278.7374
• Monoisotopic Mass: 278.0934388
• SMILES: c1(c2c([nH]n1)CCNC2)C(=O)Nc1ccccc1.Cl
• Canonical SMILES: O=C(c1n[nH]c2c1CNCC2)Nc1ccccc1.Cl
• InChI: InChI=1S/C13H14N4O.ClH/c18-13(15-9-4-2-1-3-5-9)12-10-8-14-7-6-11(10)16-17-12;/h1-5,14H,6-8H2,(H,15,18)(H,16,17);1H
• InChIKey: TXZXCMVQJBTXHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562614
• PubChem SID: 162054444
• PubChem CID: 56832135

CALCULATED PROPERTIES

• Acid pKa: 10.184447
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.6578357
• LogD (pH = 7.4): 0.050286897
• Log P: 0.92943925
• Molar Refractivity: 71.4524 cm^3
• Polarizability: 25.996567 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