[4-(1,3-dithiolan-2-yl)-2-methoxy-phenyl] 4-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]benzoate

Systemtic Name: [4-(1,3-dithiolan-2-yl)-2-methoxy-phenyl] 4-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]benzoate Openeye Name: [4-(1,3-dithiolan-2-yl)-2-methoxy-phenyl] 4-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]benzoate CAS Name: 4-[(3,5-dimethyl-4-nitro-1-pyrazolyl)methyl]benzoic acid [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] ester IUPAC Name: [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate Traditional Name: 4-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]benzoic acid [4-(1,3-dithiolan-2-yl)-2-methoxy-phenyl] ester Formula: C23H23N3O5S2 MolecularWeight: 485.57582

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NN1CC2=CC=C(C=C2)C(=O)OC3=C(C=C(C=C3)C4SCCS4)OC)C)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C(=NN1CC2=CC=C(C=C2)C(=O)OC3=C(C=C(C=C3)C4SCCS4)OC)C)[N+](=O)[O-]

InChI

InChI=1S/C23H23N3O5S2/c1-14-21(26(28)29)15(2)25(24-14)13-16-4-6-17(7-5-16)22(27)31-19-9-8-18(12-20(19)30-3)23-32-10-11-33-23/h4-9,12,23H,10-11,13H2,1-3H3