5-ethyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid hydrochloride

• ChemBase ID: 55186
• Molecular Formular: C9H14ClN3O2
• Molecular Mass: 231.67936
• Monoisotopic Mass: 231.07745438
• SMILES: [nH]1nc2c(c1C(=O)O)CN(CC2)CC.Cl
• Canonical SMILES: CCN1CCc2c(C1)c([nH]n2)C(=O)O.Cl
• InChI: InChI=1S/C9H13N3O2.ClH/c1-2-12-4-3-7-6(5-12)8(9(13)14)11-10-7;/h2-5H2,1H3,(H,10,11)(H,13,14);1H
• InChIKey: OMDOOXVRXUIQML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 5-ethyl-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid hydrochloride
• Synonyms: 5-Ethyl-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]-pyridine-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD13248699
• PubChem SID: 162059949
• PubChem CID: 56773496

CALCULATED PROPERTIES

• Acid pKa: 3.3582907
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5096333
• LogD (pH = 7.4): -2.5211375
• Log P: -2.508252
• Molar Refractivity: 52.9022 cm^3
• Polarizability: 19.441675 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false