5-[(4-methoxyphenyl)sulfanyl]-1-methyl-3-phenyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 39756
• Molecular Formular: C18H16N2O2S
• Molecular Mass: 324.39684
• Monoisotopic Mass: 324.09324876
• SMILES: c1(c(c(nn1C)c1ccccc1)C=O)Sc1ccc(cc1)OC
• Canonical SMILES: O=Cc1c(Sc2ccc(cc2)OC)n(nc1c1ccccc1)C
• InChI: InChI=1S/C18H16N2O2S/c1-20-18(23-15-10-8-14(22-2)9-11-15)16(12-21)17(19-20)13-6-4-3-5-7-13/h3-12H,1-2H3
• InChIKey: FOFYYSFBFAHPQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-methoxyphenyl)sulfanyl]-1-methyl-3-phenyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 5-[(4-methoxyphenyl)sulfanyl]-1-methyl-3-phenylpyrazole-4-carbaldehyde
• Synonyms: 5-[(4-Methoxyphenyl)sulfanyl]-1-methyl-3-phenyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD00975682
• PubChem SID: 161003063
• PubChem CID: 2765595

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2670374
• LogD (pH = 7.4): 4.267053
• Log P: 4.267053
• Molar Refractivity: 104.7102 cm^3
• Polarizability: 36.920902 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 98 °C; 94-98°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%