| SpectraBase Spectrum ID |
8x6XcYBV3i2 |
| Name |
Diethyl 2-((4-bromo-2-methyl-5-oxo-1-phenyl-3-pyrazolin-3-yl)methyl)malonate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
424.063384779 u |
| Formula |
C18H21BrN2O5 |
| InChI |
InChI=1S/C18H21BrN2O5/c1-4-25-17(23)13(18(24)26-5-2)11-14-15(19)16(22)21(20(14)3)12-9-7-6-8-10-12/h6-10,13H,4-5,11H2,1-3H3 |
| InChIKey |
CFBVBNBFZDXZIO-UHFFFAOYSA-N |
| Molecular Weight |
425.279 g/mol |
| SMILES |
C1(CC(C(=O)OCC)C(OCC)=O)=C(C(=O)N(N1C)C1=CC=CC=C1)Br |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.829858 |
