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

Systemtic Name: 4-[(3S)-5-(4-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxidanylidene-butanoate Openeye Name: 4-[(3S)-5-(4-bromophenyl)-3-(2-thienyl)-3,4-dihydropyrazol-2-yl]-4-oxo-butanoate CAS Name: 4-[(3S)-5-(4-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate IUPAC Name: 4-[(3S)-5-(4-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate Traditional Name: 4-[(5S)-3-(4-bromophenyl)-5-(2-thienyl)-2-pyrazolin-1-yl]-4-keto-butyrate Formula: C17H14BrN2O3S- MolecularWeight: 406.27366

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C(N(N=C1C2=CC=C(C=C2)Br)C(=O)CCC(=O)[O-])C3=CC=CS3

Isomeric SMILES

C1[C@H](N(N=C1C2=CC=C(C=C2)Br)C(=O)CCC(=O)[O-])C3=CC=CS3

InChI

InChI=1S/C17H15BrN2O3S/c18-12-5-3-11(4-6-12)13-10-14(15-2-1-9-24-15)20(19-13)16(21)7-8-17(22)23/h1-6,9,14H,7-8,10H2,(H,22,23)/p-1/t14-/m0/s1