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3-CARBETHOXY-4,5-DIHYDRO-5-OXO-1-(4-SULFOPHENYL)-1H-PYRAZOLE-DISODIUM-SALT;ENOLATE-ANION-TAUTOMER;CEPY;3-CARBETHOXY-PYRAZOLONE-T

View entire compound with spectra: 2 NMR

3-CARBETHOXY-4,5-DIHYDRO-5-OXO-1-(4-SULFOPHENYL)-1H-PYRAZOLE-DISODIUM-SALT;ENOLATE-ANION-TAUTOMER;CEPY;3-CARBETHOXY-PYRAZOLONE-T
SpectraBase Compound ID 2YcPFRjX6hb
InChI InChI=1S/C12H12N2O6S.2Na/c1-2-20-12(16)10-7-11(15)14(13-10)8-3-5-9(6-4-8)21(17,18)19;;/h3-7,15H,2H2,1H3,(H,17,18,19);;/q;2*+1/p-2
InChIKey KRWQVVNQJZWUOE-UHFFFAOYSA-L
Mol Weight 356.25953856 g/mol
Molecular Formula C12H10N2Na2O6S
Exact Mass 356.005496 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4VMEf1ydrX7
Name 3-CARBETHOXY-4,5-DIHYDRO-5-OXO-1-(4-SULFOPHENYL)-1H-PYRAZOLE-DISODIUM-SALT;ENOLATE-ANION-TAUTOMER;CEPY;3-CARBETHOXY-PYRAZOLONE-T
Compound Number 4C
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C12H10N2Na2O6S
InChI InChI=1S/C12H12N2O6S.2Na/c1-2-20-12(16)10-7-11(15)14(13-10)8-3-5-9(6-4-8)21(17,18)19;;/h3-7,15H,2H2,1H3,(H,17,18,19);;/q;2*+1/p-2
InChIKey KRWQVVNQJZWUOE-UHFFFAOYSA-L
Literature Reference Author S.J.BELL,E.P.MAZZOLA,M.J.DINOVI,W.F.REYNOLDS,K.W.NIELSEN
Literature Reference Citation J.HETCYCL.CHEM.,28,641(1991)
Literature Reference DOI 10.1002/jhet.5570280318
Molecular Weight 356.261 g/mol
Solvent D2O,PH=7
Source File Reference UWCS18591