1-(1,1-dioxo-1λ6-thiolan-3-yl)-5-(furan-2-yl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 115907
• Molecular Formular: C12H12N2O5S
• Molecular Mass: 296.29908
• Monoisotopic Mass: 296.04669249
• SMILES: n1(c(cc(n1)C(=O)O)c1occc1)C1CS(=O)(=O)CC1
• Canonical SMILES: OC(=O)c1nn(c(c1)c1ccco1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C12H12N2O5S/c15-12(16)9-6-10(11-2-1-4-19-11)14(13-9)8-3-5-20(17,18)7-8/h1-2,4,6,8H,3,5,7H2,(H,15,16)
• InChIKey: WWLRUJNYRNYCFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-5-(furan-2-yl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-5-(furan-2-yl)pyrazole-3-carboxylic acid
• Synonyms: 1-(1,1-dioxidotetrahydro-3-thienyl)-5-(2-furyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD21091749
• PubChem SID: 162100471
• PubChem CID: 52992037

CALCULATED PROPERTIES

• Acid pKa: 3.1549006
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4676566
• LogD (pH = 7.4): -3.6009846
• Log P: -0.14790414
• Molar Refractivity: 79.8012 cm^3
• Polarizability: 28.210686 Å^3
• Polar Surface Area: 102.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.785

Product Information

• Purity: 95%