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

• ChemBase ID: 40470
• Molecular Formular: C19H17BrN2OS2
• Molecular Mass: 433.38508
• Monoisotopic Mass: 431.99656717
• SMILES: c1(c(c(nn1C)CSc1ccc(cc1)C)C=O)Sc1ccc(Br)cc1
• Canonical SMILES: O=Cc1c(CSc2ccc(cc2)C)nn(c1Sc1ccc(cc1)Br)C
• InChI: InChI=1S/C19H17BrN2OS2/c1-13-3-7-15(8-4-13)24-12-18-17(11-23)19(22(2)21-18)25-16-9-5-14(20)6-10-16/h3-11H,12H2,1-2H3
• InChIKey: IYRQYBHYPDIBIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-bromophenyl)sulfanyl]-1-methyl-3-{[(4-methylphenyl)sulfanyl]methyl}-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 5-[(4-bromophenyl)sulfanyl]-1-methyl-3-{[(4-methylphenyl)sulfanyl]methyl}pyrazole-4-carbaldehyde
• Synonyms: 5-[(4-bromophenyl)sulfanyl]-1-methyl-3-{[(4-methylphenyl)sulfanyl]methyl}-1H-pyrazole-4-carbaldehyde; 5-[(4-Bromophenyl)sulfanyl]-1-methyl-3-{[(4-methyl phenyl)sulfanyl]methyl}-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD01935941
• PubChem SID: 162045233
• PubChem CID: 2763512

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.796647
• LogD (pH = 7.4): 5.796651
• Log P: 5.796651
• Molar Refractivity: 123.1437 cm^3
• Polarizability: 42.376133 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 83 - 85 °C; 83-85.5°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%