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

• ChemBase ID: 28608
• Molecular Formular: C14H13N3O3
• Molecular Mass: 271.27132
• Monoisotopic Mass: 271.09569129
• SMILES: c12NC(=O)C(Cn2ncc1c1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)CC1Cn2ncc(c2NC1=O)c1ccccc1
• InChI: InChI=1S/C14H13N3O3/c18-12(19)6-10-8-17-13(16-14(10)20)11(7-15-17)9-4-2-1-3-5-9/h1-5,7,10H,6,8H2,(H,16,20)(H,18,19)
• InChIKey: ZFAMMRGEEVTFFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09972057
• PubChem SID: 160991915
• PubChem CID: 16767077

CALCULATED PROPERTIES

• Acid pKa: 4.0341177
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4973653
• LogD (pH = 7.4): -2.1591427
• Log P: 0.98098755
• Molar Refractivity: 83.1951 cm^3
• Polarizability: 28.280931 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