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5-(4-chlorophenyl)-1-[2-(3,5-diphenyl-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-(4-chlorophenyl)-1-[2-(3,5-diphenyl-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 97PQyLUpyuB
InChI InChI=1S/C27H21ClN6O3/c28-19-11-13-20(14-12-19)33-26(36)24-25(27(33)37)32(31-29-24)16-23(35)34-22(18-9-5-2-6-10-18)15-21(30-34)17-7-3-1-4-8-17/h1-14,22,24-25H,15-16H2
InChIKey NZWVFGJVACVBKI-UHFFFAOYSA-N
Mol Weight 512.96 g/mol
Molecular Formula C27H21ClN6O3
Exact Mass 512.136366 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9WMd5g5BJ1H
Name 5-(4-Chlorophenyl)-1-[2-(3,5-diphenyl-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 512.136366257 u
Formula C27H21ClN6O3
InChI InChI=1S/C27H21ClN6O3/c28-19-11-13-20(14-12-19)33-26(36)24-25(27(33)37)32(31-29-24)16-23(35)34-22(18-9-5-2-6-10-18)15-21(30-34)17-7-3-1-4-8-17/h1-14,22,24-25H,15-16H2
InChIKey NZWVFGJVACVBKI-UHFFFAOYSA-N
Molecular Weight 512.957 g/mol
SMILES C12C(N(CC(N3N=C(C=4C=CC=CC4)CC3C3=CC=CC=C3)=O)N=N2)C(=O)N(C1=O)C=1C=CC(=CC1)Cl