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

• ChemBase ID: 50833
• Molecular Formular: C6H5N3O
• Molecular Mass: 135.1234
• Monoisotopic Mass: 135.0432618
• SMILES: c12[nH]c(=O)ccn1ncc2
• Canonical SMILES: O=c1ccn2c([nH]1)ccn2
• InChI: InChI=1S/C6H5N3O/c10-6-2-4-9-5(8-6)1-3-7-9/h1-4H,(H,8,10)
• InChIKey: LSLIYLLMLAQRIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 29274-22-4
• MDL Number: MFCD14581682
• PubChem SID: 162055596
• PubChem CID: 16106429

CALCULATED PROPERTIES

• Acid pKa: 13.403293
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.024365583
• LogD (pH = 7.4): 0.024365328
• Log P: 0.02436574
• Molar Refractivity: 47.4418 cm^3
• Polarizability: 12.999717 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238 - 240 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%