1-phenyl-3-[4-(propylsulfanyl)phenyl]-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 231623
• Molecular Formular: C19H18N2OS
• Molecular Mass: 322.42402
• Monoisotopic Mass: 322.11398421
• SMILES: n1n(cc(c1c1ccc(SCCC)cc1)C=O)c1ccccc1
• Canonical SMILES: CCCSc1ccc(cc1)c1nn(cc1C=O)c1ccccc1
• InChI: InChI=1S/C19H18N2OS/c1-2-12-23-18-10-8-15(9-11-18)19-16(14-22)13-21(20-19)17-6-4-3-5-7-17/h3-11,13-14H,2,12H2,1H3
• InChIKey: BQAXZUBEUBPZGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-[4-(propylsulfanyl)phenyl]-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-phenyl-3-[4-(propylsulfanyl)phenyl]pyrazole-4-carbaldehyde
• Synonyms: 1-Phenyl-3-(4-propylsulfanyl-phenyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD03976132
• PubChem SID: 164287533
• PubChem CID: 2423940

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.2084007
• LogD (pH = 7.4): 5.2084117
• Log P: 5.2084117
• Molar Refractivity: 97.8486 cm^3
• Polarizability: 38.91578 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.909

Product Information

• Purity: 95%