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

View entire compound with spectra: 2 NMR

1-{2-[3-(4-chlorophenyl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2,3]triazole-4,6(1H,5H)-dione
SpectraBase Compound ID 4qUY36hEk00
InChI InChI=1S/C27H20ClFN6O3/c28-18-11-9-16(10-12-18)21-14-22(17-5-2-1-3-6-17)35(31-21)23(36)15-33-25-24(30-32-33)26(37)34(27(25)38)20-8-4-7-19(29)13-20/h1-13,22,24-25H,14-15H2
InChIKey SCOSXYXVAOCYEM-UHFFFAOYSA-N
Mol Weight 530.95 g/mol
Molecular Formula C27H20ClFN6O3
Exact Mass 530.126944 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 66iGsZHvijs
Name 1-{2-[3-(4-Chlorophenyl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}-5-(3-fluorophenyl)-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 530.126944388 u
Formula C27H20ClFN6O3
InChI InChI=1S/C27H20ClFN6O3/c28-18-11-9-16(10-12-18)21-14-22(17-5-2-1-3-6-17)35(31-21)23(36)15-33-25-24(30-32-33)26(37)34(27(25)38)20-8-4-7-19(29)13-20/h1-13,22,24-25H,14-15H2
InChIKey SCOSXYXVAOCYEM-UHFFFAOYSA-N
Molecular Weight 530.947 g/mol
SMILES C=1C=CC(C2N(C(CN3C4C(N(C(C4N=N3)=O)C=3C=C(F)C=CC3)=O)=O)N=C(C=3C=CC(=CC3)Cl)C2)=CC1