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(4E)-4-(1,3-benzodioxol-5-ylmethylene)-5-methyl-2-(4-nitrophenyl)pyrazol-3-one

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 MS (GC)

(4E)-4-(1,3-benzodioxol-5-ylmethylene)-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
SpectraBase Compound ID 6f8FOsTuNih
InChI InChI=1S/C18H13N3O5/c1-11-15(8-12-2-7-16-17(9-12)26-10-25-16)18(22)20(19-11)13-3-5-14(6-4-13)21(23)24/h2-9H,10H2,1H3/b15-8+
InChIKey PUEAFTYVAXQRDN-OVCLIPMQSA-N
Mol Weight 351.32 g/mol
Molecular Formula C18H13N3O5
Exact Mass 351.085521 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BBy6JAMz0hx
Name (4E)-4-(1,3-Benzodioxol-5-ylmethylene)-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 351.085520526 u
Formula C18H13N3O5
InChI InChI=1S/C18H13N3O5/c1-11-15(8-12-2-7-16-17(9-12)26-10-25-16)18(22)20(19-11)13-3-5-14(6-4-13)21(23)24/h2-9H,10H2,1H3/b15-8+
InChIKey PUEAFTYVAXQRDN-OVCLIPMQSA-N
Molecular Weight 351.318 g/mol
SMILES C1(\C(C(=NN1C=1C=CC(N(=O)=O)=CC1)C)=C\C1=CC=2OCOC2C=C1)=O