7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 50829
• Molecular Formular: C7H5N3O3
• Molecular Mass: 179.1329
• Monoisotopic Mass: 179.03309104
• SMILES: n12c(=O)c(c[nH]c1ccn2)C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]c2n(c1=O)ncc2
• InChI: InChI=1S/C7H5N3O3/c11-6-4(7(12)13)3-8-5-1-2-9-10(5)6/h1-3,8H,(H,12,13)
• InChIKey: JKTDETWPCYQKLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 7-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• Synonyms: 7-Oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylic acid

Database IDs

• CAS Number: 197367-75-2
• MDL Number: MFCD12406132
• PubChem SID: 162055592
• PubChem CID: 16106426

CALCULATED PROPERTIES

• Acid pKa: 3.0846038
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6920779
• LogD (pH = 7.4): -3.770893
• Log P: -0.30719036
• Molar Refractivity: 42.9012 cm^3
• Polarizability: 15.419765 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%