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

• ChemBase ID: 234124
• Molecular Formular: C18H16N2OS
• Molecular Mass: 308.39744
• Monoisotopic Mass: 308.09833414
• SMILES: n1n(cc(c1c1ccc(SCC)cc1)C=O)c1ccccc1
• Canonical SMILES: CCSc1ccc(cc1)c1nn(cc1C=O)c1ccccc1
• InChI: InChI=1S/C18H16N2OS/c1-2-22-17-10-8-14(9-11-17)18-15(13-21)12-20(19-18)16-6-4-3-5-7-16/h3-13H,2H2,1H3
• InChIKey: VKGVBUPMCCGOTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(ethylsulfanyl)phenyl]-1-phenyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-[4-(ethylsulfanyl)phenyl]-1-phenylpyrazole-4-carbaldehyde
• Synonyms: 3-[4-(ethylthio)phenyl]-1-phenyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD04441617
• PubChem SID: 164290034
• PubChem CID: 2106578

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6858783
• LogD (pH = 7.4): 4.6858892
• Log P: 4.6858897
• Molar Refractivity: 93.3246 cm^3
• Polarizability: 37.068726 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.38

Product Information

• Purity: 95%