2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)acetonitrile

• ChemBase ID: 33837
• Molecular Formular: C7H8BrN3
• Molecular Mass: 214.06252
• Monoisotopic Mass: 212.99015927
• SMILES: n1(nc(c(c1C)Br)C)CC#N
• Canonical SMILES: N#CCn1nc(c(c1C)Br)C
• InChI: InChI=1S/C7H8BrN3/c1-5-7(8)6(2)11(10-5)4-3-9/h4H2,1-2H3
• InChIKey: QQTALTIGHKIMSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)acetonitrile
• IUPAC Traditional name: 2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetonitrile
• Synonyms: 2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)acetonitrile; (4-Bromo-3,5-dimethyl-1H-pyrazol-1-yl)acetonitrile

Database IDs

• CAS Number: 175137-59-4
• MDL Number: MFCD00084904
• PubChem SID: 160997144
• PubChem CID: 2778433

CALCULATED PROPERTIES

• Acid pKa: 11.728315
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0361519
• LogD (pH = 7.4): 1.0366946
• Log P: 1.0367222
• Molar Refractivity: 57.3893 cm^3
• Polarizability: 17.131598 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false