2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)-2-sulfopropanoic acid

• ChemBase ID: 177924
• Molecular Formular: C13H14N2O6S
• Molecular Mass: 326.32506
• Monoisotopic Mass: 326.05725718
• SMILES: C1(C(=NN(C1=O)c1ccccc1)C)C(C)(S(=O)(=O)O)C(=O)O
• Canonical SMILES: CC1=NN(C(=O)C1C(S(=O)(=O)O)(C(=O)O)C)c1ccccc1
• InChI: InChI=1S/C13H14N2O6S/c1-8-10(13(2,12(17)18)22(19,20)21)11(16)15(14-8)9-6-4-3-5-7-9/h3-7,10H,1-2H3,(H,17,18)(H,19,20,21)
• InChIKey: QPTXNUZKOOCRLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)-2-sulfopropanoic acid
• IUPAC Traditional name: 2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-sulfopropanoic acid
• Synonyms: 4,5-Dihydro-α,3-dimethyl-5-oxo-1-phenyl-α-sulfo-1H-pyrazole-4-acetic Acid; 4-(1-Sulfo-1-carboxylethyl) Edaravone

Database IDs

• CAS Number: 1357477-99-6
• PubChem SID: 164233834
• PubChem CID: 71464204

CALCULATED PROPERTIES

• Acid pKa: -1.1838034
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.5060437
• LogD (pH = 7.4): -4.844359
• Log P: -0.28525987
• Molar Refractivity: 75.0265 cm^3
• Polarizability: 29.748968 Å^3
• Polar Surface Area: 124.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - S689270

4-(1-Sulfo-1-carboxylethyl) Edaravone is an impurity of Edaravone (E335000).