1-methyl-3-phenyl-5-(phenylsulfanyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 41355
• Molecular Formular: C17H14N2OS
• Molecular Mass: 294.37086
• Monoisotopic Mass: 294.08268408
• SMILES: c1(c(c(nn1C)c1ccccc1)C=O)Sc1ccccc1
• Canonical SMILES: O=Cc1c(nn(c1Sc1ccccc1)C)c1ccccc1
• InChI: InChI=1S/C17H14N2OS/c1-19-17(21-14-10-6-3-7-11-14)15(12-20)16(18-19)13-8-4-2-5-9-13/h2-12H,1H3
• InChIKey: JUGFWSXDKVZZRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-phenyl-5-(phenylsulfanyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-methyl-3-phenyl-5-(phenylsulfanyl)pyrazole-4-carbaldehyde
• Synonyms: 1-Methyl-3-phenyl-5-(phenylsulfanyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD00244933
• PubChem SID: 162046118
• PubChem CID: 2763919

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.424709
• LogD (pH = 7.4): 4.424724
• Log P: 4.4247246
• Molar Refractivity: 98.247 cm^3
• Polarizability: 34.434185 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 84 °C; 81-84°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%