4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 50830
• Molecular Formular: C6H5N3O
• Molecular Mass: 135.1234
• Monoisotopic Mass: 135.0432618
• SMILES: n12c(ccn2)[nH]ccc1=O
• Canonical SMILES: O=c1cc[nH]c2n1ncc2
• InChI: InChI=1S/C6H5N3O/c10-6-2-3-7-5-1-4-8-9(5)6/h1-4,7H
• InChIKey: NOSYRIKBTPXMRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 4H-pyrazolo[1,5-a]pyrimidin-7-one
• Synonyms: Pyrazolo[1,5-a]pyrimidin-7(4H)-one

Database IDs

• CAS Number: 29274-23-5
• MDL Number: MFCD09746272
• PubChem SID: 162055593
• PubChem CID: 335418

CALCULATED PROPERTIES

• Acid pKa: 11.986007
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1055664
• LogD (pH = 7.4): 0.10555584
• Log P: 0.10556655
• Molar Refractivity: 36.8269 cm^3
• Polarizability: 12.92069 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%