(4-pyrazol-1-ylphenyl)methyl 3-nitrobenzoate

Systemtic Name: (4-pyrazol-1-ylphenyl)methyl 3-nitrobenzoate Openeye Name: (4-pyrazol-1-ylphenyl)methyl 3-nitrobenzoate CAS Name: 3-nitrobenzoic acid [4-(1-pyrazolyl)phenyl]methyl ester IUPAC Name: (4-pyrazol-1-ylphenyl)methyl 3-nitrobenzoate Traditional Name: 3-nitrobenzoic acid (4-pyrazol-1-ylbenzyl) ester Formula: C17H13N3O4 MolecularWeight: 323.30282

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OCC2=CC=C(C=C2)N3C=CC=N3

Isomeric SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OCC2=CC=C(C=C2)N3C=CC=N3

InChI

InChI=1S/C17H13N3O4/c21-17(14-3-1-4-16(11-14)20(22)23)24-12-13-5-7-15(8-6-13)19-10-2-9-18-19/h1-11H,12H2