1-[(3-fluorophenyl)methyl]-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 250160
• Molecular Formular: C20H14FN3O2
• Molecular Mass: 347.3424632
• Monoisotopic Mass: 347.10700492
• SMILES: c12c(c(cc(n2)c2ccccc2)C(=O)O)cnn1Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)Cn1ncc2c1nc(cc2C(=O)O)c1ccccc1
• InChI: InChI=1S/C20H14FN3O2/c21-15-8-4-5-13(9-15)12-24-19-17(11-22-24)16(20(25)26)10-18(23-19)14-6-2-1-3-7-14/h1-11H,12H2,(H,25,26)
• InChIKey: JXKSACISZMXPDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-6-phenylpyrazolo[3,4-b]pyridine-4-carboxylic acid
• Synonyms: 1-(3-fluorobenzyl)-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD07339518
• PubChem SID: 164306070
• PubChem CID: 7130731

CALCULATED PROPERTIES

• Acid pKa: 3.5147727
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1492968
• LogD (pH = 7.4): 0.7564212
• Log P: 4.127607
• Molar Refractivity: 105.9342 cm^3
• Polarizability: 37.367676 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.924

Product Information

• Purity: 95%