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

• ChemBase ID: 100693
• Molecular Formular: C17H19F3N2OS
• Molecular Mass: 356.4057696
• Monoisotopic Mass: 356.1170189
• SMILES: n1c(C(F)(F)F)c(c(n1C)SCc1ccc(cc1)C(C)(C)C)C=O
• Canonical SMILES: O=Cc1c(SCc2ccc(cc2)C(C)(C)C)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C17H19F3N2OS/c1-16(2,3)12-7-5-11(6-8-12)10-24-15-13(9-23)14(17(18,19)20)21-22(15)4/h5-9H,10H2,1-4H3
• InChIKey: NZQDHMCRZUUAGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(4-tert-butylphenyl)methyl]sulfanyl}-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 5-{[(4-tert-butylphenyl)methyl]sulfanyl}-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
• Synonyms: 5-(4-tert-Butylbenzylthio)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxaldehyde

Database IDs

• MDL Number: MFCD00140860
• PubChem SID: 162086952
• PubChem CID: 1473699

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.260566
• LogD (pH = 7.4): 5.2605667
• Log P: 5.2605667
• Molar Refractivity: 102.487 cm^3
• Polarizability: 33.623875 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 60-62°C

Safety Information

• Storage Warning: Irritant