3-cyclopropyl-2-ethyl-6-oxo-2H,6H,7H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 283625
• Molecular Formular: C12H13N3O3
• Molecular Mass: 247.24992
• Monoisotopic Mass: 247.09569129
• SMILES: c12c(nn(c2C2CC2)CC)[nH]c(=O)cc1C(=O)O
• Canonical SMILES: CCn1nc2c(c1C1CC1)c(cc(=O)[nH]2)C(=O)O
• InChI: InChI=1S/C12H13N3O3/c1-2-15-10(6-3-4-6)9-7(12(17)18)5-8(16)13-11(9)14-15/h5-6H,2-4H2,1H3,(H,17,18)(H,13,14,16)
• InChIKey: OASCOKZEWALBGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-2-ethyl-6-oxo-2H,6H,7H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 3-cyclopropyl-2-ethyl-6-oxo-7H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• Synonyms: 3-cyclopropyl-2-ethyl-6-oxo-2H,6H,7H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD10699090
• PubChem SID: 180669156
• PubChem CID: 45600717

CALCULATED PROPERTIES

• Acid pKa: 3.030445
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3440889
• LogD (pH = 7.4): -2.3802135
• Log P: 1.0906857
• Molar Refractivity: 77.587 cm^3
• Polarizability: 23.723713 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.551

Product Information

• Purity: 95%