3-[1-(4-fluorophenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-5-yl]propanoic acid

• ChemBase ID: 115465
• Molecular Formular: C14H11FN4O3
• Molecular Mass: 302.2605432
• Monoisotopic Mass: 302.08151845
• SMILES: c12c(c(=O)n(cn2)CCC(=O)O)cnn1c1ccc(cc1)F
• Canonical SMILES: OC(=O)CCn1cnc2c(c1=O)cnn2c1ccc(cc1)F
• InChI: InChI=1S/C14H11FN4O3/c15-9-1-3-10(4-2-9)19-13-11(7-17-19)14(22)18(8-16-13)6-5-12(20)21/h1-4,7-8H,5-6H2,(H,20,21)
• InChIKey: JCTBTCMONLNRKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-fluorophenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-5-yl]propanoic acid
• IUPAC Traditional name: 3-[1-(4-fluorophenyl)-4-oxopyrazolo[3,4-d]pyrimidin-5-yl]propanoic acid
• Synonyms: 3-[1-(4-fluorophenyl)-4-oxo-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl]propanoic acid

Database IDs

• MDL Number: MFCD11986553
• PubChem SID: 162100323
• PubChem CID: 33677402

CALCULATED PROPERTIES

• Acid pKa: 3.3473005
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1566638
• LogD (pH = 7.4): -2.4344218
• Log P: 0.9812254
• Molar Refractivity: 76.4115 cm^3
• Polarizability: 27.904802 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.50853

Product Information

• Purity: 95+%