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

Systemtic Name: [2-(1-adamantyl)-2-oxidanylidene-ethyl] 3-(4-fluorophenyl)-1-phenyl-pyrazole-4-carboxylate Openeye Name: [2-(1-adamantyl)-2-oxo-ethyl] 3-(4-fluorophenyl)-1-phenyl-pyrazole-4-carboxylate CAS Name: 3-(4-fluorophenyl)-1-phenyl-4-pyrazolecarboxylic acid [2-(1-adamantyl)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantyl)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate Traditional Name: 3-(4-fluorophenyl)-1-phenyl-pyrazole-4-carboxylic acid [2-(1-adamantyl)-2-keto-ethyl] ester Formula: C28H27FN2O3 MolecularWeight: 458.523983

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C28H27FN2O3/c29-22-8-6-21(7-9-22)26-24(16-31(30-26)23-4-2-1-3-5-23)27(33)34-17-25(32)28-13-18-10-19(14-28)12-20(11-18)15-28/h1-9,16,18-20H,10-15,17H2