5-bromo-1,3-dimethyl-1H-pyrazole-4-carbonitrile

• ChemBase ID: 247067
• Molecular Formular: C6H6BrN3
• Molecular Mass: 200.03594
• Monoisotopic Mass: 198.97450921
• SMILES: c1(c(n(nc1C)C)Br)C#N
• Canonical SMILES: N#Cc1c(C)nn(c1Br)C
• InChI: InChI=1S/C6H6BrN3/c1-4-5(3-8)6(7)10(2)9-4/h1-2H3
• InChIKey: RVPDDBMDVIUYEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,3-dimethyl-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-bromo-1,3-dimethylpyrazole-4-carbonitrile
• Synonyms: 5-bromo-1,3-dimethyl-1H-pyrazole-4-carbonitrile

Database IDs

• MDL Number: MFCD18879013
• PubChem SID: 164302977
• PubChem CID: 63756823

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.85762453
• LogD (pH = 7.4): 0.85767967
• Log P: 0.8576803
• Molar Refractivity: 52.6793 cm^3
• Polarizability: 15.508894 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.189

Product Information

• Purity: 95%