1-methyl-3-(trifluoromethyl)-5-{[3-(trifluoromethyl)phenyl]sulfanyl}-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 41293
• Molecular Formular: C13H8F6N2OS
• Molecular Mass: 354.2708392
• Monoisotopic Mass: 354.02615321
• SMILES: c1(c(c(n(n1)C)Sc1cc(ccc1)C(F)(F)F)C=O)C(F)(F)F
• Canonical SMILES: O=Cc1c(Sc2cccc(c2)C(F)(F)F)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C13H8F6N2OS/c1-21-11(9(6-22)10(20-21)13(17,18)19)23-8-4-2-3-7(5-8)12(14,15)16/h2-6H,1H3
• InChIKey: MJQILMHDSKZRJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(trifluoromethyl)-5-{[3-(trifluoromethyl)phenyl]sulfanyl}-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-methyl-3-(trifluoromethyl)-5-{[3-(trifluoromethyl)phenyl]sulfanyl}pyrazole-4-carbaldehyde
• Synonyms: 1-methyl-3-(trifluoromethyl)-5-{[3-(trifluoromethyl)phenyl]sulfanyl}-1H-pyrazole-4-carbaldehyde; 1-Methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenylthio]-1H-pyrazole-4-carboxaldehyde 97%; 1-Methyl-3-(trifluoromethyl)-5-{[3-(trifluoromethy l)phenyl]sulfanyl}-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD01936008
• PubChem SID: 162046056
• PubChem CID: 2775700

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.533196
• LogD (pH = 7.4): 4.533196
• Log P: 4.533196
• Molar Refractivity: 85.0582 cm^3
• Polarizability: 26.116293 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72 °C; 70-72°C

Safety Information

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

Product Information

• Purity: >95%