(4-pyrazol-1-ylphenyl)methyl 3-acetamidoadamantane-1-carboxylate

Systemtic Name: (4-pyrazol-1-ylphenyl)methyl 3-acetamidoadamantane-1-carboxylate Openeye Name: (4-pyrazol-1-ylphenyl)methyl 3-acetamidoadamantane-1-carboxylate CAS Name: 3-acetamido-1-adamantanecarboxylic acid [4-(1-pyrazolyl)phenyl]methyl ester IUPAC Name: (4-pyrazol-1-ylphenyl)methyl 3-acetamidoadamantane-1-carboxylate Traditional Name: 3-acetamidoadamantane-1-carboxylic acid (4-pyrazol-1-ylbenzyl) ester Formula: C23H27N3O3 MolecularWeight: 393.47878

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC12CC3CC(C1)CC(C3)(C2)C(=O)OCC4=CC=C(C=C4)N5C=CC=N5

Isomeric SMILES

CC(=O)NC12CC3CC(C1)CC(C3)(C2)C(=O)OCC4=CC=C(C=C4)N5C=CC=N5

InChI

InChI=1S/C23H27N3O3/c1-16(27)25-23-12-18-9-19(13-23)11-22(10-18,15-23)21(28)29-14-17-3-5-20(6-4-17)26-8-2-7-24-26/h2-8,18-19H,9-15H2,1H3,(H,25,27)