7-amino-5-oxo-4H,5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

• ChemBase ID: 70659
• Molecular Formular: C7H5N5O
• Molecular Mass: 175.1475
• Monoisotopic Mass: 175.04940981
• SMILES: c12[nH]c(=O)cc(n1ncc2C#N)N
• Canonical SMILES: Nc1cc(=O)[nH]c2n1ncc2C#N
• InChI: InChI=1S/C7H5N5O/c8-2-4-3-10-12-5(9)1-6(13)11-7(4)12/h1,3H,9H2,(H,11,13)
• InChIKey: BNFWUAFRRYBCJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-5-oxo-4H,5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• IUPAC Traditional name: 7-amino-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• Synonyms: 7-Amino-4,5-dihydro-5-oxo-pyrazolo-[1,5-a]pyrimidine-3-carbonitrile; 7-Amino-4,5-dihydro-5-oxo-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

Database IDs

• CAS Number: 138904-35-5
• MDL Number: MFCD11040171
• PubChem SID: 162036372
• PubChem CID: 14950764

CALCULATED PROPERTIES

• Acid pKa: 12.175007
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.62097317
• LogD (pH = 7.4): -0.6207473
• Log P: -0.62073743
• Molar Refractivity: 66.0994 cm^3
• Polarizability: 16.028343 Å^3
• Polar Surface Area: 96.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%