5-[(4-bromophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 41298
• Molecular Formular: C12H8BrF3N2OS
• Molecular Mass: 365.1689296
• Monoisotopic Mass: 363.94928055
• SMILES: c1(c(c(n(n1)C)Sc1ccc(Br)cc1)C=O)C(F)(F)F
• Canonical SMILES: O=Cc1c(Sc2ccc(cc2)Br)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C12H8BrF3N2OS/c1-18-11(20-8-4-2-7(13)3-5-8)9(6-19)10(17-18)12(14,15)16/h2-6H,1H3
• InChIKey: OUXFZWVJTHPVHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-bromophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 5-[(4-bromophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
• Synonyms: 5-(4-Bromophenylthio)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxaldehyde 97%; 5-[(4-Bromophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD01935942
• PubChem SID: 162046061
• PubChem CID: 2773409

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4241
• LogD (pH = 7.4): 4.4241
• Log P: 4.4241
• Molar Refractivity: 86.7073 cm^3
• Polarizability: 27.671284 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 99 °C; 98-100°C; 98-99.5°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%