5-[4-(methylsulfanyl)phenyl]-1-phenyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 812052
• Molecular Formular: C17H14N2O2S
• Molecular Mass: 310.37026
• Monoisotopic Mass: 310.0775987
• SMILES: n1(nc(cc1c1ccc(cc1)SC)C(=O)O)c1ccccc1
• Canonical SMILES: CSc1ccc(cc1)c1cc(nn1c1ccccc1)C(=O)O
• InChI: InChI=1S/C17H14N2O2S/c1-22-14-9-7-12(8-10-14)16-11-15(17(20)21)18-19(16)13-5-3-2-4-6-13/h2-11H,1H3,(H,20,21)
• InChIKey: XRSTZRPINLYDRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(methylsulfanyl)phenyl]-1-phenyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-[4-(methylsulfanyl)phenyl]-1-phenylpyrazole-3-carboxylic acid
• Synonyms: 5-(4-METHYLSULFANYL-PHENYL)-1-PHENYL-1H-PYRAZOLE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 1017781-22-4

CALCULATED PROPERTIES

• Acid pKa: 3.156724
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.979709
• LogD (pH = 7.4): 0.8451238
• Log P: 4.297941
• Molar Refractivity: 89.0765 cm^3
• Polarizability: 35.597466 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%