4-[(3S)-5-(4-bromophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxidanylidene-butanoate

Systemtic Name: 4-[(3S)-5-(4-bromophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxidanylidene-butanoate Openeye Name: 4-[(3S)-5-(4-bromophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxo-butanoate CAS Name: 4-[(3S)-5-(4-bromophenyl)-3-(6-quinoxalinyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate IUPAC Name: 4-[(3S)-5-(4-bromophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate Traditional Name: 4-[(5S)-3-(4-bromophenyl)-5-quinoxalin-6-yl-2-pyrazolin-1-yl]-4-keto-butyrate Formula: C21H16BrN4O3- MolecularWeight: 452.28074

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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=CC4=NC=CN=C4C=C3

Isomeric SMILES

C1[C@H](N(N=C1C2=CC=C(C=C2)Br)C(=O)CCC(=O)[O-])C3=CC4=NC=CN=C4C=C3

InChI

InChI=1S/C21H17BrN4O3/c22-15-4-1-13(2-5-15)17-12-19(26(25-17)20(27)7-8-21(28)29)14-3-6-16-18(11-14)24-10-9-23-16/h1-6,9-11,19H,7-8,12H2,(H,28,29)/p-1/t19-/m0/s1