1-{7-methylpyrazolo[1,5-a]pyrimidin-6-yl}ethan-1-one

• ChemBase ID: 123255
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: n12c(c(cnc1ccn2)C(=O)C)C
• Canonical SMILES: CC(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C9H9N3O/c1-6-8(7(2)13)5-10-9-3-4-11-12(6)9/h3-5H,1-2H3
• InChIKey: XSYUAWKMIYXTAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-methylpyrazolo[1,5-a]pyrimidin-6-yl}ethan-1-one
• IUPAC Traditional name: 1-{7-methylpyrazolo[1,5-a]pyrimidin-6-yl}ethanone
• Synonyms: 1-(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)ethanone; 1-{7-methylpyrazolo[1,5-a]pyrimidin-6-yl}ethan-1-one

Database IDs

• MDL Number: MFCD11982982
• PubChem SID: 162217608
• PubChem CID: 641897

CALCULATED PROPERTIES

• Log P: 0.41018146
• Molar Refractivity: 59.3261 cm^3
• Polarizability: 17.903532 Å^3
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 15.448967
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.41014323
• LogD (pH = 7.4): 0.410181

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 0.741

Product Information

• Purity: 95%