N-{7-oxo-1H,7H-pyrazolo[1,5-a]pyrimidin-6-yl}benzamide

• ChemBase ID: 59280
• Molecular Formular: C13H10N4O2
• Molecular Mass: 254.2441
• Monoisotopic Mass: 254.08037558
• SMILES: [nH]1ccc2n1c(=O)c(cn2)NC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Nc1cnc2n(c1=O)[nH]cc2
• InChI: InChI=1S/C13H10N4O2/c18-12(9-4-2-1-3-5-9)16-10-8-14-11-6-7-15-17(11)13(10)19/h1-8,15H,(H,16,18)
• InChIKey: OYCHDJNIXIWJLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{7-oxo-1H,7H-pyrazolo[1,5-a]pyrimidin-6-yl}benzamide
• IUPAC Traditional name: N-{7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl}benzamide
• Synonyms: N-(7-Oxo-1,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl) benzamide

Database IDs

• MDL Number: MFCD18064605
• PubChem SID: 162064043
• PubChem CID: 51342204

CALCULATED PROPERTIES

• Acid pKa: 7.2804985
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.49667895
• LogD (pH = 7.4): 0.17134005
• Log P: 0.50339067
• Molar Refractivity: 80.2646 cm^3
• Polarizability: 25.373064 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false