| SpectraBase Spectrum ID |
GRNkOeW3LtD |
| Name |
1-(4-Nitrophenyl)-3-phenyl-3,4-di(carboxyethyl)-pyrazolin |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
411.143035402 u |
| Formula |
C21H21N3O6 |
| InChI |
InChI=1S/C21H21N3O6/c1-3-29-20(25)17-18(14-8-6-5-7-9-14)22-23(19(17)21(26)30-4-2)15-10-12-16(13-11-15)24(27)28/h5-13,17,19H,3-4H2,1-2H3 |
| InChIKey |
MJYVSMSNRDCCSE-UHFFFAOYSA-N |
| Molecular Weight |
411.414 g/mol |
| SMILES |
C1(=NN(C2=CC=C(C=C2)N(=O)=O)C(C1C(OCC)=O)C(OCC)=O)C1=CC=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.9045 |
