3-(4-bromo-1H-pyrazol-1-yl)propanenitrile

• ChemBase ID: 33836
• Molecular Formular: C6H6BrN3
• Molecular Mass: 200.03594
• Monoisotopic Mass: 198.97450921
• SMILES: n1n(cc(c1)Br)CCC#N
• Canonical SMILES: Brc1cn(nc1)CCC#N
• InChI: InChI=1S/C6H6BrN3/c7-6-4-9-10(5-6)3-1-2-8/h4-5H,1,3H2
• InChIKey: HXHGHKZQUZNBOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromo-1H-pyrazol-1-yl)propanenitrile
• IUPAC Traditional name: 3-(4-bromopyrazol-1-yl)propanenitrile
• Synonyms: 3-(4-Bromo-1H-pyrazol-1-yl)propanenitrile

Database IDs

• CAS Number: 1007518-24-2
• MDL Number: MFCD08701108
• PubChem SID: 160997143
• PubChem CID: 23006136

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.94278044
• LogD (pH = 7.4): 0.94280314
• Log P: 0.9428034
• Molar Refractivity: 52.3475 cm^3
• Polarizability: 15.475595 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