1-(1-cyclopropylethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

• ChemBase ID: 266935
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: n1(c2c(cn1)cc(C(=O)O)cn2)C(C1CC1)C
• Canonical SMILES: OC(=O)c1cnc2c(c1)cnn2C(C1CC1)C
• InChI: InChI=1S/C12H13N3O2/c1-7(8-2-3-8)15-11-9(6-14-15)4-10(5-13-11)12(16)17/h4-8H,2-3H2,1H3,(H,16,17)
• InChIKey: VWZIPYZDJWDKQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-cyclopropylethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
• IUPAC Traditional name: 1-(1-cyclopropylethyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid
• Synonyms: 1-(1-cyclopropylethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

Database IDs

• MDL Number: MFCD09046994
• PubChem SID: 164322845
• PubChem CID: 16774598

CALCULATED PROPERTIES

• Acid pKa: 3.7922144
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.28598633
• LogD (pH = 7.4): -1.8417917
• Log P: 1.4245086
• Molar Refractivity: 72.7018 cm^3
• Polarizability: 23.828749 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.9

Product Information

• Purity: 95%