ethyl (5S)-5-(4-bromophenyl)-5-oxidanyl-1-(4-phenylbutanoyl)-4H-pyrazole-3-carboxylate

Systemtic Name: ethyl (5S)-5-(4-bromophenyl)-5-oxidanyl-1-(4-phenylbutanoyl)-4H-pyrazole-3-carboxylate Openeye Name: ethyl (5S)-5-(4-bromophenyl)-5-hydroxy-1-(4-phenylbutanoyl)-4H-pyrazole-3-carboxylate CAS Name: (5S)-5-(4-bromophenyl)-5-hydroxy-1-(1-oxo-4-phenylbutyl)-4H-pyrazole-3-carboxylic acid ethyl ester IUPAC Name: ethyl (5S)-5-(4-bromophenyl)-5-hydroxy-1-(4-phenylbutanoyl)-4H-pyrazole-3-carboxylate Traditional Name: (5S)-5-(4-bromophenyl)-5-hydroxy-1-(4-phenylbutanoyl)-2-pyrazoline-3-carboxylic acid ethyl ester Formula: C22H23BrN2O4 MolecularWeight: 459.33302

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=NN(C(C1)(C2=CC=C(C=C2)Br)O)C(=O)CCCC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C1=NN([C@](C1)(C2=CC=C(C=C2)Br)O)C(=O)CCCC3=CC=CC=C3

InChI

InChI=1S/C22H23BrN2O4/c1-2-29-21(27)19-15-22(28,17-11-13-18(23)14-12-17)25(24-19)20(26)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-14,28H,2,6,9-10,15H2,1H3/t22-/m0/s1