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

• ChemBase ID: 41356
• Molecular Formular: C17H13BrN2OS
• Molecular Mass: 373.26692
• Monoisotopic Mass: 371.99319605
• SMILES: c1(c(c(nn1C)c1ccccc1)C=O)Sc1ccc(Br)cc1
• Canonical SMILES: O=Cc1c(Sc2ccc(cc2)Br)n(nc1c1ccccc1)C
• InChI: InChI=1S/C17H13BrN2OS/c1-20-17(22-14-9-7-13(18)8-10-14)15(11-21)16(19-20)12-5-3-2-4-6-12/h2-11H,1H3
• InChIKey: QBGLDFCJVXLSKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00244934
• PubChem SID: 162046119
• PubChem CID: 1476533

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.1934614
• LogD (pH = 7.4): 5.1934767
• Log P: 5.193477
• Molar Refractivity: 105.8698 cm^3
• Polarizability: 37.049446 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 150 - 153 °C; 150-153°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%