3-[1-(4-fluorophenyl)-3,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl]propanoic acid

• ChemBase ID: 115337
• Molecular Formular: C18H18FN3O2
• Molecular Mass: 327.3528232
• Monoisotopic Mass: 327.13830505
• SMILES: c12n(nc(c1c(c(c(n2)C)CCC(=O)O)C)C)c1ccc(cc1)F
• Canonical SMILES: OC(=O)CCc1c(C)nc2c(c1C)c(C)nn2c1ccc(cc1)F
• InChI: InChI=1S/C18H18FN3O2/c1-10-15(8-9-16(23)24)11(2)20-18-17(10)12(3)21-22(18)14-6-4-13(19)5-7-14/h4-7H,8-9H2,1-3H3,(H,23,24)
• InChIKey: WCQDBBYWDVLGJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-fluorophenyl)-3,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl]propanoic acid
• IUPAC Traditional name: 3-[1-(4-fluorophenyl)-3,4,6-trimethylpyrazolo[3,4-b]pyridin-5-yl]propanoic acid
• Synonyms: 3-[1-(4-fluorophenyl)-3,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl]propanoic acid

Database IDs

• MDL Number: MFCD09044101
• PubChem SID: 162100070
• PubChem CID: 16771791

CALCULATED PROPERTIES

• Molar Refractivity: 88.8923 cm^3
• Polarizability: 34.328983 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.4233856
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9537456
• LogD (pH = 7.4): 0.23548722
• Log P: 2.7842698

PROPERTIES

Physical Property

• Partition Coefficient: 2.96053

Product Information

• Purity: 95+%