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4-[1-(2,6-dichlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione

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4-[1-(2,6-dichlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione
SpectraBase Compound ID 4J49msTH7a3
InChI InChI=1S/C21H19Cl2N3O2/c1-10-19(11(2)25(24-10)9-14-15(22)4-3-5-16(14)23)26-20(27)17-12-6-7-13(8-12)18(17)21(26)28/h3-7,12-13,17-18H,8-9H2,1-2H3
InChIKey AEWBQAILSBNYNQ-UHFFFAOYSA-N
Mol Weight 416.31 g/mol
Molecular Formula C21H19Cl2N3O2
Exact Mass 415.085432 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Ds6lVqRhhum
Name 4-[1-(2,6-Dichlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 415.085432262 u
Formula C21H19Cl2N3O2
InChI InChI=1S/C21H19Cl2N3O2/c1-10-19(11(2)25(24-10)9-14-15(22)4-3-5-16(14)23)26-20(27)17-12-6-7-13(8-12)18(17)21(26)28/h3-7,12-13,17-18H,8-9H2,1-2H3
InChIKey AEWBQAILSBNYNQ-UHFFFAOYSA-N
Molecular Weight 416.308 g/mol
SMILES C=1C(=C(CN2C(=C(N3C(C4C5C=CC(C4C3=O)C5)=O)C(=N2)C)C)C(Cl)=CC1)Cl