1-[(2-chloranyl-4-nitro-phenoxy)methyl]-N-(1-methylpiperidin-1-ium-4-yl)pyrazole-3-carboxamide

Systemtic Name: 1-[(2-chloranyl-4-nitro-phenoxy)methyl]-N-(1-methylpiperidin-1-ium-4-yl)pyrazole-3-carboxamide Openeye Name: 1-[(2-chloro-4-nitro-phenoxy)methyl]-N-(1-methylpiperidin-1-ium-4-yl)pyrazole-3-carboxamide CAS Name: 1-[(2-chloro-4-nitrophenoxy)methyl]-N-(1-methyl-4-piperidin-1-iumyl)-3-pyrazolecarboxamide IUPAC Name: 1-[(2-chloro-4-nitrophenoxy)methyl]-N-(1-methylpiperidin-1-ium-4-yl)pyrazole-3-carboxamide Traditional Name: 1-[(2-chloro-4-nitro-phenoxy)methyl]-N-(1-methylpiperidin-1-ium-4-yl)pyrazole-3-carboxamide Formula: C17H21ClN5O4+ MolecularWeight: 394.83274

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCC(CC1)NC(=O)C2=NN(C=C2)COC3=C(C=C(C=C3)[N+](=O)[O-])Cl

Isomeric SMILES

C[NH+]1CCC(CC1)NC(=O)C2=NN(C=C2)COC3=C(C=C(C=C3)[N+](=O)[O-])Cl

InChI

InChI=1S/C17H20ClN5O4/c1-21-7-4-12(5-8-21)19-17(24)15-6-9-22(20-15)11-27-16-3-2-13(23(25)26)10-14(16)18/h2-3,6,9-10,12H,4-5,7-8,11H2,1H3,(H,19,24)/p+1