6-bromo-2-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile

• ChemBase ID: 51881
• Molecular Formular: C8H5BrN4
• Molecular Mass: 237.0561
• Monoisotopic Mass: 235.96975818
• SMILES: c12n(nc(c1C#N)C)cc(cn2)Br
• Canonical SMILES: N#Cc1c(C)nn2c1ncc(c2)Br
• InChI: InChI=1S/C8H5BrN4/c1-5-7(2-10)8-11-3-6(9)4-13(8)12-5/h3-4H,1H3
• InChIKey: GQYKYYUHNQGMLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
• IUPAC Traditional name: 6-bromo-2-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
• Synonyms: 6-Bromo-2-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile

Database IDs

• MDL Number: MFCD16890140
• PubChem SID: 162056644
• PubChem CID: 49757472

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4091567
• LogD (pH = 7.4): 1.4091911
• Log P: 1.4091916
• Molar Refractivity: 61.7095 cm^3
• Polarizability: 18.936653 Å^3
• Polar Surface Area: 53.98 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225 °C; 223-225°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%