6-acetyl-7-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile

• ChemBase ID: 40009
• Molecular Formular: C10H8N4O
• Molecular Mass: 200.19672
• Monoisotopic Mass: 200.0698109
• SMILES: n12c(ncc(c1C)C(=O)C)c(cn2)C#N
• Canonical SMILES: N#Cc1cnn2c1ncc(c2C)C(=O)C
• InChI: InChI=1S/C10H8N4O/c1-6-9(7(2)15)5-12-10-8(3-11)4-13-14(6)10/h4-5H,1-2H3
• InChIKey: OVSWMPRBOLNAMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-acetyl-7-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
• IUPAC Traditional name: 6-acetyl-7-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
• Synonyms: 6-Acetyl-7-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile

Database IDs

• CAS Number: 83702-52-7
• MDL Number: MFCD00664254
• PubChem SID: 162044772
• PubChem CID: 639250

CALCULATED PROPERTIES

• Acid pKa: 15.296723
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.26627418
• LogD (pH = 7.4): 0.2662776
• Log P: 0.26627764
• Molar Refractivity: 65.0477 cm^3
• Polarizability: 19.763565 Å^3
• Polar Surface Area: 71.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 178 °C; 175-178°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%