1-(1,1-dioxo-1λ6-thiolan-3-yl)-3-(propan-2-yl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 283339
• Molecular Formular: C11H16N2O4S
• Molecular Mass: 272.32074
• Monoisotopic Mass: 272.083078
• SMILES: c1(c(nn(c1)C1CS(=O)(=O)CC1)C(C)C)C(=O)O
• Canonical SMILES: CC(c1nn(cc1C(=O)O)C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C11H16N2O4S/c1-7(2)10-9(11(14)15)5-13(12-10)8-3-4-18(16,17)6-8/h5,7-8H,3-4,6H2,1-2H3,(H,14,15)
• InChIKey: ATWMNCALXMMFFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-isopropylpyrazole-4-carboxylic acid
• Synonyms: 1-(1,1-dioxo-1$l^{6}-thiolan-3-yl)-3-(propan-2-yl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11539842
• PubChem SID: 180668870
• PubChem CID: 43141278

CALCULATED PROPERTIES

• Acid pKa: 3.255398
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0654764
• LogD (pH = 7.4): -3.232071
• Log P: 0.019283473
• Molar Refractivity: 76.5615 cm^3
• Polarizability: 25.857689 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): -1.226

Product Information

• Purity: 95%