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

• ChemBase ID: 49072
• Molecular Formular: C11H17ClN4O2
• Molecular Mass: 272.73128
• Monoisotopic Mass: 272.10400348
• SMILES: c1(c2c([nH]n1)CCNC2)C(=O)N1CC(CC1)O.Cl
• Canonical SMILES: OC1CCN(C1)C(=O)c1n[nH]c2c1CNCC2.Cl
• InChI: InChI=1S/C11H16N4O2.ClH/c16-7-2-4-15(6-7)11(17)10-8-5-12-3-1-9(8)13-14-10;/h7,12,16H,1-6H2,(H,13,14);1H
• InChIKey: WXKRQSVSRNZTNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidin-3-ol hydrochloride
• IUPAC Traditional name: 1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidin-3-ol hydrochloride
• Synonyms: (3-Hydroxy-1-pyrrolidinyl)(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)methanone HCl

Database IDs

• CAS Number: 1219976-33-6
• MDL Number: MFCD13562295
• PubChem SID: 162053835
• PubChem CID: 56831970

CALCULATED PROPERTIES

• Acid pKa: 12.840356
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.1956787
• LogD (pH = 7.4): -2.4873354
• Log P: -1.4910905
• Molar Refractivity: 63.6496 cm^3
• Polarizability: 23.536104 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false