7-methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 312616
• Molecular Formular: C8H7N3O3
• Molecular Mass: 193.15948
• Monoisotopic Mass: 193.0487411
• SMILES: n12c(cc(=O)[nH]2)ncc(c1C)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2n(c1C)[nH]c(=O)c2
• InChI: InChI=1S/C8H7N3O3/c1-4-5(8(13)14)3-9-6-2-7(12)10-11(4)6/h2-3H,1H3,(H,10,12)(H,13,14)
• InChIKey: JCGSRFSMSJIMCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 7-methyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• Synonyms: 7-methyl-2-oxo-1,2-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylic acid

Database IDs

• CAS Number: 329207-48-9
• MDL Number: MFCD20503054

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4334257
• LogD (pH = 7.4): -4.060605
• Log P: -0.80052596
• Molar Refractivity: 57.8702 cm^3
• Polarizability: 17.259039 Å^3
• Polar Surface Area: 82.0 Å^2