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

• ChemBase ID: 49070
• Molecular Formular: C12H19ClN4O
• Molecular Mass: 270.75846
• Monoisotopic Mass: 270.12473893
• SMILES: c1(c2c([nH]n1)CCNC2)C(=O)N1CCCCC1.Cl
• Canonical SMILES: O=C(c1n[nH]c2c1CNCC2)N1CCCCC1.Cl
• InChI: InChI=1S/C12H18N4O.ClH/c17-12(16-6-2-1-3-7-16)11-9-8-13-5-4-10(9)14-15-11;/h13H,1-8H2,(H,14,15);1H
• InChIKey: JMSUEUSHWFPNEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562293
• PubChem SID: 162053833
• PubChem CID: 56831968

CALCULATED PROPERTIES

• Acid pKa: 12.847662
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6034324
• LogD (pH = 7.4): -0.89509434
• Log P: 0.10117569
• Molar Refractivity: 66.9327 cm^3
• Polarizability: 24.712189 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