1-{2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl}ethan-1-one

• ChemBase ID: 253247
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: n12c(ncc(c1C)C(=O)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)ncc(c2C)C(=O)C
• InChI: InChI=1S/C10H11N3O/c1-6-4-10-11-5-9(8(3)14)7(2)13(10)12-6/h4-5H,1-3H3
• InChIKey: MYWBEGOUWKJCEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl}ethan-1-one
• IUPAC Traditional name: 1-{2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl}ethanone
• Synonyms: 1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)ethanone

Database IDs

• CAS Number: 130506-85-3
• MDL Number: MFCD00067920
• PubChem SID: 164309157
• PubChem CID: 639252

CALCULATED PROPERTIES

• Acid pKa: 15.443642
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5412291
• LogD (pH = 7.4): 0.54154754
• Log P: 0.54155165
• Molar Refractivity: 63.9176 cm^3
• Polarizability: 19.660942 Å^3
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.364

Product Information

• Purity: 95%