5-(azepan-1-ium-1-yl)-3-methyl-1-phenyl-pyrazole-4-carboxylate

Systemtic Name: 5-(azepan-1-ium-1-yl)-3-methyl-1-phenyl-pyrazole-4-carboxylate Openeye Name: 5-(azepan-1-ium-1-yl)-3-methyl-1-phenyl-pyrazole-4-carboxylate CAS Name: 5-(1-azepan-1-iumyl)-3-methyl-1-phenyl-4-pyrazolecarboxylate IUPAC Name: 5-(azepan-1-ium-1-yl)-3-methyl-1-phenylpyrazole-4-carboxylate Traditional Name: 5-(azepan-1-ium-1-yl)-3-methyl-1-phenyl-pyrazole-4-carboxylate Formula: C17H21N3O2 MolecularWeight: 299.36754

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=C1C(=O)[O-])[NH+]2CCCCCC2)C3=CC=CC=C3

Isomeric SMILES

CC1=NN(C(=C1C(=O)[O-])[NH+]2CCCCCC2)C3=CC=CC=C3

InChI

InChI=1S/C17H21N3O2/c1-13-15(17(21)22)16(19-11-7-2-3-8-12-19)20(18-13)14-9-5-4-6-10-14/h4-6,9-10H,2-3,7-8,11-12H2,1H3,(H,21,22)