6-cyclopropyl-1-methyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 256678
• Molecular Formular: C11H11N3O3
• Molecular Mass: 233.22334
• Monoisotopic Mass: 233.08004123
• SMILES: c12c(c(=O)[nH]n1C)c(cc(n2)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(nc2c1c(=O)[nH]n2C)C1CC1
• InChI: InChI=1S/C11H11N3O3/c1-14-9-8(10(15)13-14)6(11(16)17)4-7(12-9)5-2-3-5/h4-5H,2-3H2,1H3,(H,13,15)(H,16,17)
• InChIKey: DJAGYHZCYMBGGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopropyl-1-methyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 6-cyclopropyl-1-methyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• Synonyms: 6-cyclopropyl-1-methyl-3-oxo-2,3-dihydro-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD11099431
• PubChem SID: 164312588
• PubChem CID: 39869584

CALCULATED PROPERTIES

• Acid pKa: 4.9015727
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.24899697
• LogD (pH = 7.4): -1.5164269
• Log P: 0.9452939
• Molar Refractivity: 69.9678 cm^3
• Polarizability: 21.68905 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.602

Product Information

• Purity: 95%