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

• ChemBase ID: 280320
• Molecular Formular: C17H14F3N3O2
• Molecular Mass: 349.3071696
• Monoisotopic Mass: 349.10381136
• SMILES: c12c(n(nc2C)c2cc(cc(c2)C)C)ncc(c1C(F)(F)F)C(=O)O
• Canonical SMILES: Cc1cc(C)cc(c1)n1nc(c2c1ncc(c2C(F)(F)F)C(=O)O)C
• InChI: InChI=1S/C17H14F3N3O2/c1-8-4-9(2)6-11(5-8)23-15-13(10(3)22-23)14(17(18,19)20)12(7-21-15)16(24)25/h4-7H,1-3H3,(H,24,25)
• InChIKey: LPUVHRPRBMDVAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09802209
• PubChem SID: 180665851
• PubChem CID: 17504253

CALCULATED PROPERTIES

• Acid pKa: 3.6753185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0957806
• LogD (pH = 7.4): 0.6049596
• Log P: 3.9213762
• Molar Refractivity: 86.4469 cm^3
• Polarizability: 32.049828 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.919

Product Information

• Purity: 95%