2-{2-methyl-5-oxo-3-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-6-yl}acetic acid

• ChemBase ID: 28609
• Molecular Formular: C15H15N3O3
• Molecular Mass: 285.2979
• Monoisotopic Mass: 285.11134136
• SMILES: c12n(nc(c1c1ccccc1)C)CC(C(=O)N2)CC(=O)O
• Canonical SMILES: OC(=O)CC1Cn2nc(c(c2NC1=O)c1ccccc1)C
• InChI: InChI=1S/C15H15N3O3/c1-9-13(10-5-3-2-4-6-10)14-16-15(21)11(7-12(19)20)8-18(14)17-9/h2-6,11H,7-8H2,1H3,(H,16,21)(H,19,20)
• InChIKey: CRPHFWBKLXOYDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-methyl-5-oxo-3-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-6-yl}acetic acid
• IUPAC Traditional name: {2-methyl-5-oxo-3-phenyl-4H,6H,7H-pyrazolo[1,5-a]pyrimidin-6-yl}acetic acid
• Synonyms: (2-Methyl-5-oxo-3-phenyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidin-6-yl)acetic acid

Database IDs

• MDL Number: MFCD09972058
• PubChem SID: 160991916
• PubChem CID: 46736087

CALCULATED PROPERTIES

• Acid pKa: 4.12391
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.29069152
• LogD (pH = 7.4): -1.9791771
• Log P: 0.985916
• Molar Refractivity: 87.7866 cm^3
• Polarizability: 30.040365 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false