[2-tert-butyl-5-methyl-4-(2-nitrophenyl)sulfanyl-pyrazol-3-yl] 4-chloranyl-3-nitro-benzoate

Systemtic Name: [2-tert-butyl-5-methyl-4-(2-nitrophenyl)sulfanyl-pyrazol-3-yl] 4-chloranyl-3-nitro-benzoate Openeye Name: [2-tert-butyl-5-methyl-4-(2-nitrophenyl)sulfanyl-pyrazol-3-yl] 4-chloro-3-nitro-benzoate CAS Name: 4-chloro-3-nitrobenzoic acid [2-tert-butyl-5-methyl-4-[(2-nitrophenyl)thio]-3-pyrazolyl] ester IUPAC Name: [2-tert-butyl-5-methyl-4-(2-nitrophenyl)sulfanylpyrazol-3-yl] 4-chloro-3-nitrobenzoate Traditional Name: 4-chloro-3-nitro-benzoic acid [2-tert-butyl-5-methyl-4-[(2-nitrophenyl)thio]pyrazol-3-yl] ester Formula: C21H19ClN4O6S MolecularWeight: 490.91676

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=C1SC2=CC=CC=C2[N+](=O)[O-])OC(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-])C(C)(C)C

Isomeric SMILES

CC1=NN(C(=C1SC2=CC=CC=C2[N+](=O)[O-])OC(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-])C(C)(C)C

InChI

InChI=1S/C21H19ClN4O6S/c1-12-18(33-17-8-6-5-7-15(17)25(28)29)19(24(23-12)21(2,3)4)32-20(27)13-9-10-14(22)16(11-13)26(30)31/h5-11H,1-4H3