1H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 289219
• Molecular Formular: C6H5N3O
• Molecular Mass: 135.1234
• Monoisotopic Mass: 135.0432618
• SMILES: O=c1ccnc2n1[nH]cc2
• Canonical SMILES: O=c1ccnc2n1[nH]cc2
• InChI: InChI=1S/C6H5N3O/c10-6-2-3-7-5-1-4-8-9(5)6/h1-4,8H
• InChIKey: BUEFDJQUUGMUJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 1H-pyrazolo[1,5-a]pyrimidin-7-one
• Synonyms: Pyrazolo[1,5-a]pyrimidin-7(1H)-one

Database IDs

• CAS Number: 57489-79-9
• PubChem SID: 180674750
• PubChem CID: 335418

CALCULATED PROPERTIES

• Acid pKa: 7.3518953
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29133135
• LogD (pH = 7.4): -0.5833652
• Log P: -0.2856251
• Molar Refractivity: 46.5254 cm^3
• Polarizability: 12.953322 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%