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5-(3-bromophenyl)-1-{2-[5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}-3a,6a-dihydropyrrolo[3,4-d][1,2,3]triazole-4,6(1H,5H)-dione

View entire compound with spectra: 2 NMR

5-(3-bromophenyl)-1-{2-[5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}-3a,6a-dihydropyrrolo[3,4-d][1,2,3]triazole-4,6(1H,5H)-dione
SpectraBase Compound ID HdUYyTSof33
InChI InChI=1S/C28H23BrN6O4/c1-39-21-12-10-18(11-13-21)23-15-22(17-6-3-2-4-7-17)31-35(23)24(36)16-33-26-25(30-32-33)27(37)34(28(26)38)20-9-5-8-19(29)14-20/h2-14,23,25-26H,15-16H2,1H3
InChIKey TVJWUWLPKTVPTE-UHFFFAOYSA-N
Mol Weight 587.43 g/mol
Molecular Formula C28H23BrN6O4
Exact Mass 586.096416 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DTr8ouW1984
Name 5-(3-Bromophenyl)-1-{2-[5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}-3A,6A-dihydropyrrolo[3,4-D][1,2,3]triazole-4,6(1H,5H)-dione
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 586.096416241 u
Formula C28H23BrN6O4
InChI InChI=1S/C28H23BrN6O4/c1-39-21-12-10-18(11-13-21)23-15-22(17-6-3-2-4-7-17)31-35(23)24(36)16-33-26-25(30-32-33)27(37)34(28(26)38)20-9-5-8-19(29)14-20/h2-14,23,25-26H,15-16H2,1H3
InChIKey TVJWUWLPKTVPTE-UHFFFAOYSA-N
Molecular Weight 587.434 g/mol
SMILES C=1C=CC(C2=NN(C(CN3C4C(N(C(C4N=N3)=O)C=3C=C(Br)C=CC3)=O)=O)C(C2)C2=CC=C(C=C2)OC)=CC1