5-(methylsulfanyl)-3-(4-phenoxyphenyl)-1H-pyrazole

• ChemBase ID: 101574
• Molecular Formular: C16H14N2OS
• Molecular Mass: 282.36016
• Monoisotopic Mass: 282.08268408
• SMILES: c1c(n[nH]c1SC)c1ccc(Oc2ccccc2)cc1
• Canonical SMILES: CSc1[nH]nc(c1)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C16H14N2OS/c1-20-16-11-15(17-18-16)12-7-9-14(10-8-12)19-13-5-3-2-4-6-13/h2-11H,1H3,(H,17,18)
• InChIKey: WHPKLODXZPEAJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methylsulfanyl)-3-(4-phenoxyphenyl)-1H-pyrazole
• IUPAC Traditional name: 3-(methylsulfanyl)-5-(4-phenoxyphenyl)-2H-pyrazole
• Synonyms: 5-(methylthio)-3-(4-phenoxyphenyl)-1H-pyrazole

Database IDs

• CAS Number: 671754-10-2
• MDL Number: MFCD00121250
• PubChem SID: 162087123
• PubChem CID: 2806196

CALCULATED PROPERTIES

• Acid pKa: 13.113705
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.5281787
• LogD (pH = 7.4): 4.5282984
• Log P: 4.528301
• Molar Refractivity: 82.7626 cm^3
• Polarizability: 33.358757 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%