2-methyl-7-oxo-3-phenyl-4H,7H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid

• ChemBase ID: 31871
• Molecular Formular: C14H11N3O3
• Molecular Mass: 269.25544
• Monoisotopic Mass: 269.08004123
• SMILES: c12n(nc(c1c1ccccc1)C)c(=O)cc([nH]2)C(=O)O
• Canonical SMILES: Cc1nn2c(c1c1ccccc1)[nH]c(cc2=O)C(=O)O
• InChI: InChI=1S/C14H11N3O3/c1-8-12(9-5-3-2-4-6-9)13-15-10(14(19)20)7-11(18)17(13)16-8/h2-7,15H,1H3,(H,19,20)
• InChIKey: AJKAFTJNZQHXTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-7-oxo-3-phenyl-4H,7H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-methyl-7-oxo-3-phenyl-4H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
• Synonyms: 2-Methyl-7-oxo-3-phenyl-4,7-dihydro-pyrazolo-[1,5-a]pyrimidine-5-carboxylic acid; 2-methyl-7-oxo-3-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD10478950
• PubChem SID: 160995178
• PubChem CID: 24219854

CALCULATED PROPERTIES

• Acid pKa: 3.3456352
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6276759
• LogD (pH = 7.4): -1.9043413
• Log P: 1.5117886
• Molar Refractivity: 73.8599 cm^3
• Polarizability: 27.950684 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.301

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%