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

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N-(1-adamantyl)-N'-[3,5-dimethyl-1-(1-naphthylmethyl)-1H-pyrazol-4-yl]urea
SpectraBase Compound ID KCYsRXOYUMf
InChI InChI=1S/C27H32N4O/c1-17-25(28-26(32)29-27-13-19-10-20(14-27)12-21(11-19)15-27)18(2)31(30-17)16-23-8-5-7-22-6-3-4-9-24(22)23/h3-9,19-21H,10-16H2,1-2H3,(H2,28,29,32)/t19-,20+,21-,27-
InChIKey DXBKEMYRJGGZIQ-PHWDIDRRSA-N
Mol Weight 428.6 g/mol
Molecular Formula C27H32N4O
Exact Mass 428.257612 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CnuVFWvsZFO
Name N-(1-Adamantyl)-N'-[3,5-dimethyl-1-(1-naphthylmethyl)-1H-pyrazol-4-yl]urea
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 428.257611665 u
Formula C27H32N4O
InChI InChI=1S/C27H32N4O/c1-17-25(28-26(32)29-27-13-19-10-20(14-27)12-21(11-19)15-27)18(2)31(30-17)16-23-8-5-7-22-6-3-4-9-24(22)23/h3-9,19-21H,10-16H2,1-2H3,(H2,28,29,32)/t19-,20+,21-,27-
InChIKey DXBKEMYRJGGZIQ-PHWDIDRRSA-N
Molecular Weight 428.580 g/mol
SMILES N(C(=O)NC1=C(N(N=C1C)CC=1C2=C(C=CC=C2)C=CC1)C)C12C[C@]3(C[C@@](C2)(C[C@@](C1)(C3)[H])[H])[H]