1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

• ChemBase ID: 252656
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: n1(c2c(cn1)cc(C(=O)O)cn2)C(C)C
• Canonical SMILES: OC(=O)c1cnc2c(c1)cnn2C(C)C
• InChI: InChI=1S/C10H11N3O2/c1-6(2)13-9-7(5-12-13)3-8(4-11-9)10(14)15/h3-6H,1-2H3,(H,14,15)
• InChIKey: CYJJAMFJIALZKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
• IUPAC Traditional name: 1-isopropylpyrazolo[3,4-b]pyridine-5-carboxylic acid
• Synonyms: 1-isopropyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

Database IDs

• MDL Number: MFCD08444469
• PubChem SID: 164308566
• PubChem CID: 16227363

CALCULATED PROPERTIES

• Acid pKa: 3.7923226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7096602
• LogD (pH = 7.4): -2.265516
• Log P: 1.0007392
• Molar Refractivity: 65.5084 cm^3
• Polarizability: 20.87855 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.753

Product Information

• Purity: 95%