(2-tert-butyl-5-methyl-4-phenylsulfanyl-pyrazol-3-yl) 4-chloranyl-3-nitro-benzoate

Systemtic Name: (2-tert-butyl-5-methyl-4-phenylsulfanyl-pyrazol-3-yl) 4-chloranyl-3-nitro-benzoate Openeye Name: (2-tert-butyl-5-methyl-4-phenylsulfanyl-pyrazol-3-yl) 4-chloro-3-nitro-benzoate CAS Name: 4-chloro-3-nitrobenzoic acid [2-tert-butyl-5-methyl-4-(phenylthio)-3-pyrazolyl] ester IUPAC Name: (2-tert-butyl-5-methyl-4-phenylsulfanylpyrazol-3-yl) 4-chloro-3-nitrobenzoate Traditional Name: 4-chloro-3-nitro-benzoic acid [2-tert-butyl-5-methyl-4-(phenylthio)pyrazol-3-yl] ester Formula: C21H20ClN3O4S MolecularWeight: 445.9192

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H20ClN3O4S/c1-13-18(30-15-8-6-5-7-9-15)19(24(23-13)21(2,3)4)29-20(26)14-10-11-16(22)17(12-14)25(27)28/h5-12H,1-4H3