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

• ChemBase ID: 49077
• Molecular Formular: C13H21ClN4O
• Molecular Mass: 284.78504
• Monoisotopic Mass: 284.14038899
• SMILES: c1(c2c([nH]n1)CCNC2)C(=O)N1CC(CCC1)C.Cl
• Canonical SMILES: CC1CCCN(C1)C(=O)c1n[nH]c2c1CNCC2.Cl
• InChI: InChI=1S/C13H20N4O.ClH/c1-9-3-2-6-17(8-9)13(18)12-10-7-14-5-4-11(10)15-16-12;/h9,14H,2-8H2,1H3,(H,15,16);1H
• InChIKey: GWDCDLFAJJAAMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562300
• PubChem SID: 162053840
• PubChem CID: 56831980

CALCULATED PROPERTIES

• Acid pKa: 12.847381
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2384574
• LogD (pH = 7.4): -0.53011894
• Log P: 0.46614853
• Molar Refractivity: 71.4043 cm^3
• Polarizability: 26.548574 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