4-methoxy-2-[1-(4-methylbenzenesulfonyl)-1H-pyrazole-4-carbonyl]phenol

• ChemBase ID: 231491
• Molecular Formular: C18H16N2O5S
• Molecular Mass: 372.39504
• Monoisotopic Mass: 372.07799262
• SMILES: S(=O)(=O)(n1ncc(c1)C(=O)c1c(ccc(c1)OC)O)c1ccc(cc1)C
• Canonical SMILES: COc1ccc(c(c1)C(=O)c1cnn(c1)S(=O)(=O)c1ccc(cc1)C)O
• InChI: InChI=1S/C18H16N2O5S/c1-12-3-6-15(7-4-12)26(23,24)20-11-13(10-19-20)18(22)16-9-14(25-2)5-8-17(16)21/h3-11,21H,1-2H3
• InChIKey: UQPPPSVACHEMBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2-[1-(4-methylbenzenesulfonyl)-1H-pyrazole-4-carbonyl]phenol
• IUPAC Traditional name: 4-methoxy-2-[1-(4-methylbenzenesulfonyl)pyrazole-4-carbonyl]phenol
• Synonyms: (2-Hydroxy-5-methoxy-phenyl)-[1-(toluene-4-sulfonyl)-1H-pyrazol-4-yl]-methanone

Database IDs

• MDL Number: MFCD03986436
• PubChem SID: 164287401
• PubChem CID: 2490485

CALCULATED PROPERTIES

• Acid pKa: 8.529136
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.367938
• LogD (pH = 7.4): 3.3374434
• Log P: 3.3683417
• Molar Refractivity: 96.8265 cm^3
• Polarizability: 37.439613 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.448

Product Information

• Purity: 95%