(2-tert-butyl-5-methyl-4-phenylsulfanyl-pyrazol-3-yl) 2-nitrobenzoate

Systemtic Name: (2-tert-butyl-5-methyl-4-phenylsulfanyl-pyrazol-3-yl) 2-nitrobenzoate Openeye Name: (2-tert-butyl-5-methyl-4-phenylsulfanyl-pyrazol-3-yl) 2-nitrobenzoate CAS Name: 2-nitrobenzoic acid [2-tert-butyl-5-methyl-4-(phenylthio)-3-pyrazolyl] ester IUPAC Name: (2-tert-butyl-5-methyl-4-phenylsulfanylpyrazol-3-yl) 2-nitrobenzoate Traditional Name: 2-nitrobenzoic acid [2-tert-butyl-5-methyl-4-(phenylthio)pyrazol-3-yl] ester Formula: C21H21N3O4S MolecularWeight: 411.47414

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H21N3O4S/c1-14-18(29-15-10-6-5-7-11-15)19(23(22-14)21(2,3)4)28-20(25)16-12-8-9-13-17(16)24(26)27/h5-13H,1-4H3