[2-oxidanylidene-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] (5S,7R)-3-bromanyladamantane-1-carboxylate

Systemtic Name: [2-oxidanylidene-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] (5S,7R)-3-bromanyladamantane-1-carboxylate Openeye Name: [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] (5S,7R)-3-bromoadamantane-1-carboxylate CAS Name: (5S,7R)-3-bromo-1-adamantanecarboxylic acid [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] ester IUPAC Name: [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] (5S,7R)-3-bromoadamantane-1-carboxylate Traditional Name: (5S,7R)-3-bromoadamantane-1-carboxylic acid [2-keto-2-(3-phenyl-2-pyrazolin-1-yl)ethyl] ester Formula: C22H25BrN2O3 MolecularWeight: 445.3495

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(N=C1C2=CC=CC=C2)C(=O)COC(=O)C34CC5CC(C3)CC(C5)(C4)Br

Isomeric SMILES

C1CN(N=C1C2=CC=CC=C2)C(=O)COC(=O)C34C[C@H]5C[C@@H](C3)CC(C5)(C4)Br

InChI

InChI=1S/C22H25BrN2O3/c23-22-11-15-8-16(12-22)10-21(9-15,14-22)20(27)28-13-19(26)25-7-6-18(24-25)17-4-2-1-3-5-17/h1-5,15-16H,6-14H2/t15-,16+,21?,22?