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

• ChemBase ID: 49090
• Molecular Formular: C16H19ClN4O
• Molecular Mass: 318.80126
• Monoisotopic Mass: 318.12473893
• SMILES: c1(c2c([nH]n1)CCNC2)C(=O)N1Cc2c(CC1)cccc2.Cl
• Canonical SMILES: O=C(c1n[nH]c2c1CNCC2)N1CCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C16H18N4O.ClH/c21-16(15-13-9-17-7-5-14(13)18-19-15)20-8-6-11-3-1-2-4-12(11)10-20;/h1-4,17H,5-10H2,(H,18,19);1H
• InChIKey: VNVJXAIRKYYHLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC Traditional name: 2-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-3,4-dihydro-1H-isoquinoline hydrochloride
• Synonyms: 3,4-Dihydro-2(1H)-isoquinolinyl(4,5,6,7-tetra-hydro-1H-pyrazolo[4,3-c]pyridin-3-yl)methanone HCl

Database IDs

• MDL Number: MFCD13562313
• PubChem SID: 162053853
• PubChem CID: 56832004

CALCULATED PROPERTIES

• Acid pKa: 12.841525
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6893803
• LogD (pH = 7.4): 0.018972548
• Log P: 1.0151712
• Molar Refractivity: 82.7129 cm^3
• Polarizability: 30.602335 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