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N-(1-adamantyl)-N'-[1-(2,4-dichlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]urea

View entire compound with spectra: 2 NMR

N-(1-adamantyl)-N'-[1-(2,4-dichlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]urea
SpectraBase Compound ID 8RvssTrf0X7
InChI InChI=1S/C23H28Cl2N4O/c1-13-21(14(2)29(28-13)12-18-3-4-19(24)8-20(18)25)26-22(30)27-23-9-15-5-16(10-23)7-17(6-15)11-23/h3-4,8,15-17H,5-7,9-12H2,1-2H3,(H2,26,27,30)/t15-,16+,17-,23-
InChIKey GQJVWWHRTDUBRI-FWWHLXPUSA-N
Mol Weight 447.41 g/mol
Molecular Formula C23H28Cl2N4O
Exact Mass 446.164017 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID K8nPqUm9ZaJ
Name N-(1-Adamantyl)-N'-[1-(2,4-dichlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]urea
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 446.164016937 u
Formula C23H28Cl2N4O
InChI InChI=1S/C23H28Cl2N4O/c1-13-21(14(2)29(28-13)12-18-3-4-19(24)8-20(18)25)26-22(30)27-23-9-15-5-16(10-23)7-17(6-15)11-23/h3-4,8,15-17H,5-7,9-12H2,1-2H3,(H2,26,27,30)/t15-,16+,17-,23-
InChIKey GQJVWWHRTDUBRI-FWWHLXPUSA-N
Molecular Weight 447.410 g/mol
SMILES N(C(=O)NC1=C(N(N=C1C)CC1=C(C=C(C=C1)Cl)Cl)C)C12C[C@]3(C[C@@](C2)(C[C@@](C1)(C3)[H])[H])[H]