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Pyrrolo[3,4-c]pyrazole-3-carboxylic acid, 1,3a,4,5,6,6a-hexahydro-4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-, phenylmethyl ester

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

Pyrrolo[3,4-c]pyrazole-3-carboxylic acid, 1,3a,4,5,6,6a-hexahydro-4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-, phenylmethyl ester
SpectraBase Compound ID E2N9RQMAfjN
InChI InChI=1S/C20H14F3N3O4/c21-20(22,23)12-7-4-8-13(9-12)26-17(27)14-15(18(26)28)24-25-16(14)19(29)30-10-11-5-2-1-3-6-11/h1-9,14-15,24H,10H2
InChIKey IBCWCPCOCVOGKE-UHFFFAOYSA-N
Mol Weight 417.34 g/mol
Molecular Formula C20H14F3N3O4
Exact Mass 417.09364 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID Kh6GxlPNwNE
Name Pyrrolo[3,4-C]pyrazole-3-carboxylic acid, 1,3A,4,5,6,6A-hexahydro-4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-, phenylmethyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 417.093640428 u
Formula C20H14F3N3O4
InChI InChI=1S/C20H14F3N3O4/c21-20(22,23)12-7-4-8-13(9-12)26-17(27)14-15(18(26)28)24-25-16(14)19(29)30-10-11-5-2-1-3-6-11/h1-9,14-15,24H,10H2
InChIKey IBCWCPCOCVOGKE-UHFFFAOYSA-N
Molecular Weight 417.344 g/mol
SMILES C=1C=CC(COC(C=2C3C(N(C(C3NN2)=O)C=2C=C(C(F)(F)F)C=CC2)=O)=O)=CC1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.930575