[2-(4-methylphenyl)-2-oxidanylidene-ethyl] 5-(1-adamantyl)-1-phenyl-pyrazole-3-carboxylate

Systemtic Name: [2-(4-methylphenyl)-2-oxidanylidene-ethyl] 5-(1-adamantyl)-1-phenyl-pyrazole-3-carboxylate Openeye Name: [2-oxo-2-(p-tolyl)ethyl] 5-(1-adamantyl)-1-phenyl-pyrazole-3-carboxylate CAS Name: 5-(1-adamantyl)-1-phenyl-3-pyrazolecarboxylic acid [2-(4-methylphenyl)-2-oxoethyl] ester IUPAC Name: [2-(4-methylphenyl)-2-oxoethyl] 5-(1-adamantyl)-1-phenylpyrazole-3-carboxylate Traditional Name: 5-(1-adamantyl)-1-phenyl-pyrazole-3-carboxylic acid [2-keto-2-(p-tolyl)ethyl] ester Formula: C29H30N2O3 MolecularWeight: 454.5601

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)COC(=O)C2=NN(C(=C2)C34CC5CC(C3)CC(C5)C4)C6=CC=CC=C6

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)COC(=O)C2=NN(C(=C2)C34CC5CC(C3)CC(C5)C4)C6=CC=CC=C6

InChI

InChI=1S/C29H30N2O3/c1-19-7-9-23(10-8-19)26(32)18-34-28(33)25-14-27(31(30-25)24-5-3-2-4-6-24)29-15-20-11-21(16-29)13-22(12-20)17-29/h2-10,14,20-22H,11-13,15-18H2,1H3