2-{5-methyl-7-oxo-2-phenyl-4H,7H-pyrazolo[1,5-a]pyrimidin-4-yl}acetic acid

• ChemBase ID: 253534
• Molecular Formular: C15H13N3O3
• Molecular Mass: 283.28202
• Monoisotopic Mass: 283.09569129
• SMILES: c12n(nc(c2)c2ccccc2)c(=O)cc(n1CC(=O)O)C
• Canonical SMILES: OC(=O)Cn1c(C)cc(=O)n2c1cc(n2)c1ccccc1
• InChI: InChI=1S/C15H13N3O3/c1-10-7-14(19)18-13(17(10)9-15(20)21)8-12(16-18)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,20,21)
• InChIKey: DAOOTGXUXDGJAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-methyl-7-oxo-2-phenyl-4H,7H-pyrazolo[1,5-a]pyrimidin-4-yl}acetic acid
• IUPAC Traditional name: {5-methyl-7-oxo-2-phenylpyrazolo[1,5-a]pyrimidin-4-yl}acetic acid
• Synonyms: (5-methyl-7-oxo-2-phenylpyrazolo[1,5-a]pyrimidin-4(7H)-yl)acetic acid

Database IDs

• MDL Number: MFCD09040569
• PubChem SID: 164309444
• PubChem CID: 16227883

CALCULATED PROPERTIES

• Acid pKa: 4.027642
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.17166874
• LogD (pH = 7.4): -1.4883704
• Log P: 1.6546307
• Molar Refractivity: 77.7296 cm^3
• Polarizability: 29.86643 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.229

Product Information

• Purity: 95%