2,7-dioxo-3-phenyl-1H,2H,4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 121106
• Molecular Formular: C13H9N3O4
• Molecular Mass: 271.22826
• Monoisotopic Mass: 271.05930578
• SMILES: n12c(c(c(=O)[nH]2)c2ccccc2)[nH]cc(c1=O)C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]c2n(c1=O)[nH]c(=O)c2c1ccccc1
• InChI: InChI=1S/C13H9N3O4/c17-11-9(7-4-2-1-3-5-7)10-14-6-8(13(19)20)12(18)16(10)15-11/h1-6,14H,(H,15,17)(H,19,20)
• InChIKey: KFCXUPCKRPYCOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dioxo-3-phenyl-1H,2H,4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 2,7-dioxo-3-phenyl-1H,4H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• Synonyms: 2,7-dioxo-3-phenyl-1,2,4,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylic acid

Database IDs

• PubChem SID: 162215459
• PubChem CID: 60176848

CALCULATED PROPERTIES

• Acid pKa: 3.6115491
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5060202
• LogD (pH = 7.4): -3.0534518
• Log P: 0.3831673
• Molar Refractivity: 77.1937 cm^3
• Polarizability: 25.51138 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true