| SpectraBase Spectrum ID |
2hdMmZ0n2XZ |
| Name |
5-(4-Bromo-phenyl)-3-(4-chloro-phenyl)-1-(4-methyl-2-nitro-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 |
469.019267497 u |
| Formula |
C22H17BrClN3O2 |
| InChI |
InChI=1S/C22H17BrClN3O2/c1-14-2-11-20(22(12-14)27(28)29)26-21(16-3-7-17(23)8-4-16)13-19(25-26)15-5-9-18(24)10-6-15/h2-12,21H,13H2,1H3 |
| InChIKey |
XQZYPCYJJNPQDQ-UHFFFAOYSA-N |
| Molecular Weight |
470.754 g/mol |
| SMILES |
CC=1C=C(C(N2N=C(C3=CC=C(Cl)C=C3)CC2C2=CC=C(C=C2)Br)=CC1)N(=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.907117 |
