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

• ChemBase ID: 259517
• Molecular Formular: C9H12N2O4S
• Molecular Mass: 244.26758
• Monoisotopic Mass: 244.05177787
• SMILES: n1(c(c(cn1)C(=O)O)C)C1CS(=O)(=O)CC1
• Canonical SMILES: OC(=O)c1cnn(c1C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C9H12N2O4S/c1-6-8(9(12)13)4-10-11(6)7-2-3-16(14,15)5-7/h4,7H,2-3,5H2,1H3,(H,12,13)
• InChIKey: OCGJKNADWBHHPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09050393
• PubChem SID: 164315427
• PubChem CID: 16777925

CALCULATED PROPERTIES

• Acid pKa: 3.2736783
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1971676
• LogD (pH = 7.4): -4.3989353
• Log P: -0.9616663
• Molar Refractivity: 67.9183 cm^3
• Polarizability: 22.223816 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): -1.251

Product Information

• Purity: 95%