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

• ChemBase ID: 41300
• Molecular Formular: C12H8F4N2OS
• Molecular Mass: 304.2633328
• Monoisotopic Mass: 304.02934677
• SMILES: c1(c(c(n(n1)C)Sc1ccc(F)cc1)C=O)C(F)(F)F
• Canonical SMILES: O=Cc1c(Sc2ccc(cc2)F)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C12H8F4N2OS/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: ITHPVIWYDAOLDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01935982
• PubChem SID: 162046063
• PubChem CID: 2774741

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7980492
• LogD (pH = 7.4): 3.7980494
• Log P: 3.7980494
• Molar Refractivity: 79.3009 cm^3
• Polarizability: 24.455599 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 62 °C; 61-62°C

Safety Information

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

Product Information

• Purity: >95%