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

• ChemBase ID: 306754
• Molecular Formular: C8H11N3O2
• Molecular Mass: 181.19184
• Monoisotopic Mass: 181.08512661
• SMILES: c1(c2c(n[nH]1)CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CCc2c(C1)c([nH]n2)C(=O)O
• InChI: InChI=1S/C8H11N3O2/c1-11-3-2-6-5(4-11)7(8(12)13)10-9-6/h2-4H2,1H3,(H,9,10)(H,12,13)
• InChIKey: GJMHCCXFOSICSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1177283-79-2
• MDL Number: MFCD11505276

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.86679
• LogD (pH = 7.4): -2.8723257
• Log P: -2.8652601
• Molar Refractivity: 48.1536 cm^3
• Polarizability: 17.614716 Å^3
• Polar Surface Area: 69.22 Å^2