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

• ChemBase ID: 49082
• Molecular Formular: C11H16ClN5O2
• Molecular Mass: 285.73004
• Monoisotopic Mass: 285.09925246
• SMILES: c1(c2c([nH]n1)CCNC2)C(=O)N1CC(=O)NCC1.Cl
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1n[nH]c2c1CNCC2.Cl
• InChI: InChI=1S/C11H15N5O2.ClH/c17-9-6-16(4-3-13-9)11(18)10-7-5-12-2-1-8(7)14-15-10;/h12H,1-6H2,(H,13,17)(H,14,15);1H
• InChIKey: NNPWAPLCKFFJDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperazin-2-one hydrochloride
• IUPAC Traditional name: 4-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperazin-2-one hydrochloride
• Synonyms: 4-(4,5,6,7-Tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-ylcarbonyl)-2-piperazinone hydrochloride

Database IDs

• MDL Number: MFCD13562305
• PubChem SID: 162053845
• PubChem CID: 56831989

CALCULATED PROPERTIES

• Acid pKa: 12.777073
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.7305098
• LogD (pH = 7.4): -3.022147
• Log P: -2.0259986
• Molar Refractivity: 65.6252 cm^3
• Polarizability: 24.157051 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false