| SpectraBase Spectrum ID |
ChOsdmrzY6b |
| Name |
1-(2-Chloro-4-nitro-phenyl)-3,5-bis-(4-chloro-phenyl)-4,5-dihydro-1H-pyrazole |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
445.015159801 u |
| Formula |
C21H14Cl3N3O2 |
| InChI |
InChI=1S/C21H14Cl3N3O2/c22-15-5-1-13(2-6-15)19-12-21(14-3-7-16(23)8-4-14)26(25-19)20-10-9-17(27(28)29)11-18(20)24/h1-11,21H,12H2 |
| InChIKey |
MNMVXWUAQCMBFJ-UHFFFAOYSA-N |
| Molecular Weight |
446.721 g/mol |
| SMILES |
C=1C(Cl)=CC=C(C2=NN(C=3C(=CC(N(=O)=O)=CC3)Cl)C(C2)C=2C=CC(Cl)=CC2)C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.816922 |
