| SpectraBase Compound ID | Fx7y2vRrzQ7 |
|---|---|
| InChI | InChI=1S/C22H26ClN5O/c1-14-19(20(23)28(27-14)18-5-3-2-4-6-18)13-24-26-21(29)25-22-10-15-7-16(11-22)9-17(8-15)12-22/h2-6,13,15-17H,7-12H2,1H3,(H2,25,26,29)/b24-13+/t15-,16+,17-,22- |
| InChIKey | ZNUHNTQWRDOLSK-YKBQHBSZSA-N |
| Mol Weight | 411.94 g/mol |
| Molecular Formula | C22H26ClN5O |
| Exact Mass | 411.182588 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 99IQXQGHtSi |
|---|---|
| Name | 5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde N-(1-adamantyl)semicarbazone |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 411.182588176 u |
| Formula | C22H26ClN5O |
| InChI | InChI=1S/C22H26ClN5O/c1-14-19(20(23)28(27-14)18-5-3-2-4-6-18)13-24-26-21(29)25-22-10-15-7-16(11-22)9-17(8-15)12-22/h2-6,13,15-17H,7-12H2,1H3,(H2,25,26,29)/b24-13+/t15-,16+,17-,22- |
| InChIKey | ZNUHNTQWRDOLSK-YKBQHBSZSA-N |
| Molecular Weight | 411.937 g/mol |
| SMILES | N(C(NC12C[C@]3(C[C@@](C2)(C[C@@](C1)(C3)[H])[H])[H])=O)\N=C\C1=C(N(N=C1C)C1=CC=CC=C1)Cl |