3-[1-(1,1-dioxo-1λ6-thiolan-3-yl)-3,5-dimethyl-1H-pyrazol-4-yl]propanoic acid

• ChemBase ID: 115910
• Molecular Formular: C12H18N2O4S
• Molecular Mass: 286.34732
• Monoisotopic Mass: 286.09872807
• SMILES: n1(nc(c(c1C)CCC(=O)O)C)C1CS(=O)(=O)CC1
• Canonical SMILES: OC(=O)CCc1c(C)nn(c1C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C12H18N2O4S/c1-8-11(3-4-12(15)16)9(2)14(13-8)10-5-6-19(17,18)7-10/h10H,3-7H2,1-2H3,(H,15,16)
• InChIKey: OGMBHZHYUKIGDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1,1-dioxo-1λ^6-thiolan-3-yl)-3,5-dimethyl-1H-pyrazol-4-yl]propanoic acid
• IUPAC Traditional name: 3-[1-(1,1-dioxo-1λ^6-thiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid
• Synonyms: 3-[1-(1,1-dioxidotetrahydro-3-thienyl)-3,5-dimethyl-1H-pyrazol-4-yl]propanoic acid

Database IDs

• MDL Number: MFCD09735991
• PubChem SID: 162100769
• PubChem CID: 16789231

CALCULATED PROPERTIES

• Acid pKa: 3.9186134
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0830107
• LogD (pH = 7.4): -3.6549625
• Log P: -0.8638061
• Molar Refractivity: 81.1622 cm^3
• Polarizability: 27.62267 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.379

Product Information

• Purity: 95%