| SpectraBase Spectrum ID |
AEu9Rd8zVpm |
| Name |
4-(2-(3-Chlorobenzoyloxy)propanoyl)-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
398.103334796 u |
| Formula |
C21H19ClN2O4 |
| InChI |
InChI=1S/C21H19ClN2O4/c1-13-18(20(26)24(23(13)3)17-10-5-4-6-11-17)19(25)14(2)28-21(27)15-8-7-9-16(22)12-15/h4-12,14H,1-3H3 |
| InChIKey |
OPSNMKPLOLEYQT-UHFFFAOYSA-N |
| Molecular Weight |
398.846 g/mol |
| SMILES |
C=1(C(N(C=2C=CC=CC2)N(C1C)C)=O)C(C(OC(C1=CC(Cl)=CC=C1)=O)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.948829 |
