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

• ChemBase ID: 33838
• Molecular Formular: C8H10BrN3
• Molecular Mass: 228.0891
• Monoisotopic Mass: 227.00580934
• SMILES: n1n(c(c(c1C)Br)C)CCC#N
• Canonical SMILES: N#CCCn1nc(c(c1C)Br)C
• InChI: InChI=1S/C8H10BrN3/c1-6-8(9)7(2)12(11-6)5-3-4-10/h3,5H2,1-2H3
• InChIKey: VNMFMVUASGXFFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 90006-21-6
• MDL Number: MFCD00475560
• PubChem SID: 160997145
• PubChem CID: 1740874

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2729611
• LogD (pH = 7.4): 1.2737252
• Log P: 1.2737349
• Molar Refractivity: 62.0887 cm^3
• Polarizability: 18.93342 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false