3-(5-hydroxy-3-phenyl-1H-pyrazol-1-yl)-1$l^{6}-thiolane-1,1-dione

• ChemBase ID: 60842
• Molecular Formular: C13H14N2O3S
• Molecular Mass: 278.32686
• Monoisotopic Mass: 278.07251332
• SMILES: n1(nc(cc1O)c1ccccc1)C1CS(=O)(=O)CC1
• Canonical SMILES: Oc1cc(nn1C1CCS(=O)(=O)C1)c1ccccc1
• InChI: InChI=1S/C13H14N2O3S/c16-13-8-12(10-4-2-1-3-5-10)14-15(13)11-6-7-19(17,18)9-11/h1-5,8,11,16H,6-7,9H2
• InChIKey: VVPPDGYDMCUCPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-hydroxy-3-phenyl-1H-pyrazol-1-yl)-1$l^{6}-thiolane-1,1-dione
• IUPAC Traditional name: 3-(5-hydroxy-3-phenylpyrazol-1-yl)-1$l^{6}-thiolane-1,1-dione
• Synonyms: 1-(1,1-Dioxidotetrahydro-3-thienyl)-3-phenyl-1H-pyrazol-5-ol

Database IDs

• MDL Number: MFCD18070632
• PubChem SID: 162026583
• PubChem CID: 51055056

CALCULATED PROPERTIES

• Acid pKa: 6.8066096
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9792295
• LogD (pH = 7.4): 0.33296204
• Log P: 0.9999909
• Molar Refractivity: 81.5108 cm^3
• Polarizability: 29.50005 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false