1-(1,1-dioxo-1λ6-thiolan-3-yl)-5-(4-methoxyphenyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 122325
• Molecular Formular: C15H16N2O5S
• Molecular Mass: 336.36294
• Monoisotopic Mass: 336.07799262
• SMILES: n1(nc(cc1c1ccc(cc1)OC)C(=O)O)C1CS(=O)(=O)CC1
• Canonical SMILES: COc1ccc(cc1)c1cc(nn1C1CCS(=O)(=O)C1)C(=O)O
• InChI: InChI=1S/C15H16N2O5S/c1-22-12-4-2-10(3-5-12)14-8-13(15(18)19)16-17(14)11-6-7-23(20,21)9-11/h2-5,8,11H,6-7,9H2,1H3,(H,18,19)
• InChIKey: UARGZOWSWBCEAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-5-(4-methoxyphenyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxylic acid
• Synonyms: 1-(1,1-dioxidotetrahydrothiophen-3-yl)-5-(4-methoxyphenyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• PubChem SID: 162216678
• PubChem CID: 16394872

CALCULATED PROPERTIES

• Acid pKa: 3.163095
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6785676
• LogD (pH = 7.4): -2.817684
• Log P: 0.6341779
• Molar Refractivity: 93.8735 cm^3
• Polarizability: 33.7865 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true