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

Systemtic Name: [2-tert-butyl-5-methyl-4-(2-nitrophenyl)sulfanyl-pyrazol-3-yl] 4-chloranylbenzoate Openeye Name: [2-tert-butyl-5-methyl-4-(2-nitrophenyl)sulfanyl-pyrazol-3-yl] 4-chlorobenzoate CAS Name: 4-chlorobenzoic 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-chlorobenzoate Traditional Name: 4-chlorobenzoic acid [2-tert-butyl-5-methyl-4-[(2-nitrophenyl)thio]pyrazol-3-yl] ester Formula: C21H20ClN3O4S MolecularWeight: 445.9192

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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