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

• ChemBase ID: 284805
• Molecular Formular: C10H13ClN2O4S
• Molecular Mass: 292.73922
• Monoisotopic Mass: 292.02845559
• SMILES: n1(c(c(c(n1)CC)C(=O)O)Cl)C1CS(=O)(=O)CC1
• Canonical SMILES: CCc1nn(c(c1C(=O)O)Cl)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C10H13ClN2O4S/c1-2-7-8(10(14)15)9(11)13(12-7)6-3-4-18(16,17)5-6/h6H,2-5H2,1H3,(H,14,15)
• InChIKey: VKIQVYLJTOMYPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-ethyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-chloro-1-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-ethylpyrazole-4-carboxylic acid
• Synonyms: 5-chloro-1-(1,1-dioxo-1$l^{6}-thiolan-3-yl)-3-ethyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11540950
• PubChem SID: 180670336
• PubChem CID: 43328245

CALCULATED PROPERTIES

• Acid pKa: 3.1319063
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3929713
• LogD (pH = 7.4): -3.4735527
• Log P: -0.15795834
• Molar Refractivity: 76.7929 cm^3
• Polarizability: 26.052282 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.297

Product Information

• Purity: 95%