4-bromo-1-(difluoromethyl)-5-methyl-1H-pyrazole

• ChemBase ID: 59036
• Molecular Formular: C5H5BrF2N2
• Molecular Mass: 211.0074064
• Monoisotopic Mass: 209.96041661
• SMILES: n1(c(c(cn1)Br)C)C(F)F
• Canonical SMILES: FC(n1ncc(c1C)Br)F
• InChI: InChI=1S/C5H5BrF2N2/c1-3-4(6)2-9-10(3)5(7)8/h2,5H,1H3
• InChIKey: SJHCIVMPLSTCOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(difluoromethyl)-5-methyl-1H-pyrazole
• IUPAC Traditional name: 4-bromo-1-(difluoromethyl)-5-methylpyrazole
• Synonyms: 4-Bromo-1-(difluoromethyl)-5-methyl-1H-pyrazole

Database IDs

• CAS Number: 1243250-04-5
• MDL Number: MFCD17078896
• PubChem SID: 162063799
• PubChem CID: 51000270

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2961586
• LogD (pH = 7.4): 2.2961779
• Log P: 2.296178
• Molar Refractivity: 47.7428 cm^3
• Polarizability: 13.579401 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false