| SpectraBase Spectrum ID |
8x2a5uXQTbi |
| Name |
5-(4-Chloro-phenyl)-4,6-dioxo-1-phenyl-1,3A,4,5,6,6A-hexahydro-pyrrolo[3,4-C]pyrazole-3-carboxylic acid methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
383.067283639 u |
| Formula |
C19H14ClN3O4 |
| InChI |
InChI=1S/C19H14ClN3O4/c1-27-19(26)15-14-16(23(21-15)13-5-3-2-4-6-13)18(25)22(17(14)24)12-9-7-11(20)8-10-12/h2-10,14,16H,1H3 |
| InChIKey |
RERBEDXZFILKEE-UHFFFAOYSA-N |
| Molecular Weight |
383.791 g/mol |
| SMILES |
C12C(N(C3=CC=CC=C3)N=C1C(=O)OC)C(=O)N(C2=O)C1=CC=C(C=C1)Cl |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.946022 |
![5-(4-Chloro-phenyl)-4,6-dioxo-1-phenyl-1,3a,4,5,6,6a-hexahydro-pyrrolo[3,4-c]pyrazole-3-carboxylic acid methyl ester](/api/spectrum/8x2a5uXQTbi/structure.png?h=300&w=458 "5-(4-Chloro-phenyl)-4,6-dioxo-1-phenyl-1,3a,4,5,6,6a-hexahydro-pyrrolo[3,4-c]pyrazole-3-carboxylic acid methyl ester")
