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

Systemtic Name: [2-tert-butyl-5-methyl-4-(2-nitrophenyl)sulfanyl-pyrazol-3-yl] 3-bromanylbenzoate Openeye Name: [2-tert-butyl-5-methyl-4-(2-nitrophenyl)sulfanyl-pyrazol-3-yl] 3-bromobenzoate CAS Name: 3-bromobenzoic 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] 3-bromobenzoate Traditional Name: 3-bromobenzoic acid [2-tert-butyl-5-methyl-4-[(2-nitrophenyl)thio]pyrazol-3-yl] ester Formula: C21H20BrN3O4S MolecularWeight: 490.3702

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H20BrN3O4S/c1-13-18(30-17-11-6-5-10-16(17)25(27)28)19(24(23-13)21(2,3)4)29-20(26)14-8-7-9-15(22)12-14/h5-12H,1-4H3