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

• ChemBase ID: 50835
• Molecular Formular: C6H4BrN3O
• Molecular Mass: 214.01946
• Monoisotopic Mass: 212.95377376
• SMILES: c12n(ncc2Br)ccc(=O)[nH]1
• Canonical SMILES: O=c1ccn2c([nH]1)c(Br)cn2
• InChI: InChI=1S/C6H4BrN3O/c7-4-3-8-10-2-1-5(11)9-6(4)10/h1-3H,(H,9,11)
• InChIKey: ZBAOMHWFUFZVNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4H,5H-pyrazolo[1,5-a]pyrimidin-5-one
• IUPAC Traditional name: 3-bromo-4H-pyrazolo[1,5-a]pyrimidin-5-one
• Synonyms: 3-bromo-4H,5H-pyrazolo[1,5-a]pyrimidin-5-one; 3-Bromopyrazolo[1,5-a]pyrimidin-5(4H)-one

Database IDs

• MDL Number: MFCD12406134
• PubChem SID: 162055598
• PubChem CID: 45588469

CALCULATED PROPERTIES

• Acid pKa: 12.579343
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7931183
• LogD (pH = 7.4): 0.7931156
• Log P: 0.79311836
• Molar Refractivity: 55.0646 cm^3
• Polarizability: 16.022043 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 349 - 351°C
• Hydrophobicity(logP): 0.146

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%