[2-(1-adamantylamino)-2-oxidanylidene-ethyl] 1-phenyl-3-pyridin-3-yl-pyrazole-4-carboxylate

Systemtic Name: [2-(1-adamantylamino)-2-oxidanylidene-ethyl] 1-phenyl-3-pyridin-3-yl-pyrazole-4-carboxylate Openeye Name: [2-(1-adamantylamino)-2-oxo-ethyl] 1-phenyl-3-(3-pyridyl)pyrazole-4-carboxylate CAS Name: 1-phenyl-3-(3-pyridinyl)-4-pyrazolecarboxylic acid [2-(1-adamantylamino)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylamino)-2-oxoethyl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate Traditional Name: 1-phenyl-3-(3-pyridyl)pyrazole-4-carboxylic acid [2-(1-adamantylamino)-2-keto-ethyl] ester Formula: C27H28N4O3 MolecularWeight: 456.53622

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)NC(=O)COC(=O)C4=CN(N=C4C5=CN=CC=C5)C6=CC=CC=C6

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)NC(=O)COC(=O)C4=CN(N=C4C5=CN=CC=C5)C6=CC=CC=C6

InChI

InChI=1S/C27H28N4O3/c32-24(29-27-12-18-9-19(13-27)11-20(10-18)14-27)17-34-26(33)23-16-31(22-6-2-1-3-7-22)30-25(23)21-5-4-8-28-15-21/h1-8,15-16,18-20H,9-14,17H2,(H,29,32)