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

• ChemBase ID: 49086
• Molecular Formular: C14H23ClN4O
• Molecular Mass: 298.81162
• Monoisotopic Mass: 298.15603906
• SMILES: c1(c2c([nH]n1)CCNC2)C(=O)N1C(CC)CCCC1.Cl
• Canonical SMILES: CCC1CCCCN1C(=O)c1n[nH]c2c1CNCC2.Cl
• InChI: InChI=1S/C14H22N4O.ClH/c1-2-10-5-3-4-8-18(10)14(19)13-11-9-15-7-6-12(11)16-17-13;/h10,15H,2-9H2,1H3,(H,16,17);1H
• InChIKey: ADVLZPNLGLXPJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidine hydrochloride
• IUPAC Traditional name: 2-ethyl-1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidine hydrochloride
• Synonyms: (2-Ethyl-1-piperidinyl)(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)methanone hydrochloride

Database IDs

• MDL Number: MFCD13562309
• PubChem SID: 162053849
• PubChem CID: 56831996

CALCULATED PROPERTIES

• Acid pKa: 12.843333
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6642917
• LogD (pH = 7.4): 0.044057608
• Log P: 1.0402731
• Molar Refractivity: 75.8755 cm^3
• Polarizability: 28.386158 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false