2-{1,4-dimethyl-6-phenyl-1H-pyrazolo[3,4-b]pyridin-5-yl}acetic acid

• ChemBase ID: 235124
• Molecular Formular: C16H15N3O2
• Molecular Mass: 281.3092
• Monoisotopic Mass: 281.11642674
• SMILES: Cc1c(CC(=O)O)c(nc2n(C)ncc12)c1ccccc1
• Canonical SMILES: OC(=O)Cc1c(nc2c(c1C)cnn2C)c1ccccc1
• InChI: InChI=1S/C16H15N3O2/c1-10-12(8-14(20)21)15(11-6-4-3-5-7-11)18-16-13(10)9-17-19(16)2/h3-7,9H,8H2,1-2H3,(H,20,21)
• InChIKey: JBOOFLHJYYQFTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1,4-dimethyl-6-phenyl-1H-pyrazolo[3,4-b]pyridin-5-yl}acetic acid
• IUPAC Traditional name: {1,4-dimethyl-6-phenylpyrazolo[3,4-b]pyridin-5-yl}acetic acid
• Synonyms: (1,4-dimethyl-6-phenyl-1H-pyrazolo[3,4-b]pyridin-5-yl)acetic acid

Database IDs

• MDL Number: MFCD21602399
• PubChem SID: 164291034
• PubChem CID: 71755440

CALCULATED PROPERTIES

• Acid pKa: 4.45911
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6763868
• LogD (pH = 7.4): -0.08798165
• Log P: 2.7540188
• Molar Refractivity: 90.1978 cm^3
• Polarizability: 31.751904 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.036

Product Information

• Purity: 95%