4-[[1-(2-cyanoethyl)-3-(3-nitrophenyl)pyrazol-4-yl]carbonylamino]benzoic acid

Systemtic Name: 4-[[1-(2-cyanoethyl)-3-(3-nitrophenyl)pyrazol-4-yl]carbonylamino]benzoic acid Openeye Name: 4-[[1-(2-cyanoethyl)-3-(3-nitrophenyl)pyrazole-4-carbonyl]amino]benzoic acid CAS Name: 4-[[[1-(2-cyanoethyl)-3-(3-nitrophenyl)-4-pyrazolyl]-oxomethyl]amino]benzoic acid IUPAC Name: 4-[[1-(2-cyanoethyl)-3-(3-nitrophenyl)pyrazole-4-carbonyl]amino]benzoic acid Traditional Name: 4-[[1-(2-cyanoethyl)-3-(3-nitrophenyl)pyrazole-4-carbonyl]amino]benzoic acid Formula: C20H15N5O5 MolecularWeight: 405.3636

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)[N+](=O)[O-])C2=NN(C=C2C(=O)NC3=CC=C(C=C3)C(=O)O)CCC#N

Isomeric SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])C2=NN(C=C2C(=O)NC3=CC=C(C=C3)C(=O)O)CCC#N

InChI

InChI=1S/C20H15N5O5/c21-9-2-10-24-12-17(18(23-24)14-3-1-4-16(11-14)25(29)30)19(26)22-15-7-5-13(6-8-15)20(27)28/h1,3-8,11-12H,2,10H2,(H,22,26)(H,27,28)