1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-1,2,3,4-tetrahydroquinoline hydrochloride

• ChemBase ID: 49092
• Molecular Formular: C16H19ClN4O
• Molecular Mass: 318.80126
• Monoisotopic Mass: 318.12473893
• SMILES: c1(C(=O)N2c3c(CCC2)cccc3)c2c([nH]n1)CCNC2.Cl
• Canonical SMILES: O=C(c1n[nH]c2c1CNCC2)N1CCCc2c1cccc2.Cl
• InChI: InChI=1S/C16H18N4O.ClH/c21-16(15-12-10-17-8-7-13(12)18-19-15)20-9-3-5-11-4-1-2-6-14(11)20;/h1-2,4,6,17H,3,5,7-10H2,(H,18,19);1H
• InChIKey: BFARNKURURDCMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-1,2,3,4-tetrahydroquinoline hydrochloride
• IUPAC Traditional name: 1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-3,4-dihydro-2H-quinoline hydrochloride
• Synonyms: 3,4-Dihydro-1(2H)-quinolinyl(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)methanone HCl

Database IDs

• MDL Number: MFCD13562315
• PubChem SID: 162053855
• PubChem CID: 56832007

CALCULATED PROPERTIES

• Acid pKa: 10.249807
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3088483
• LogD (pH = 7.4): 0.39956298
• Log P: 1.2823491
• Molar Refractivity: 82.4789 cm^3
• Polarizability: 30.787737 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false