4-[(3S)-5-(4-bromophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxidanylidene-butanoate

Systemtic Name: 4-[(3S)-5-(4-bromophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxidanylidene-butanoate Openeye Name: 4-[(3S)-5-(4-bromophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-butanoate CAS Name: 4-[(3S)-5-(4-bromophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate IUPAC Name: 4-[(3S)-5-(4-bromophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate Traditional Name: 4-[(5S)-3-(4-bromophenyl)-5-(3-nitrophenyl)-2-pyrazolin-1-yl]-4-keto-butyrate Formula: C19H15BrN3O5- MolecularWeight: 445.2435

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Descriptors Computed from Structure

Canonical SMILES:

C1C(N(N=C1C2=CC=C(C=C2)Br)C(=O)CCC(=O)[O-])C3=CC(=CC=C3)[N+](=O)[O-]

Isomeric SMILES

C1[C@H](N(N=C1C2=CC=C(C=C2)Br)C(=O)CCC(=O)[O-])C3=CC(=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C19H16BrN3O5/c20-14-6-4-12(5-7-14)16-11-17(13-2-1-3-15(10-13)23(27)28)22(21-16)18(24)8-9-19(25)26/h1-7,10,17H,8-9,11H2,(H,25,26)/p-1/t17-/m0/s1