(5-methyl-2-phenyl-4-phenylsulfanyl-pyrazol-3-yl) 4-tert-butylbenzoate

Systemtic Name: (5-methyl-2-phenyl-4-phenylsulfanyl-pyrazol-3-yl) 4-tert-butylbenzoate Openeye Name: (5-methyl-2-phenyl-4-phenylsulfanyl-pyrazol-3-yl) 4-tert-butylbenzoate CAS Name: 4-tert-butylbenzoic acid [5-methyl-2-phenyl-4-(phenylthio)-3-pyrazolyl] ester IUPAC Name: (5-methyl-2-phenyl-4-phenylsulfanylpyrazol-3-yl) 4-tert-butylbenzoate Traditional Name: 4-tert-butylbenzoic acid [5-methyl-2-phenyl-4-(phenylthio)pyrazol-3-yl] ester Formula: C27H26N2O2S MolecularWeight: 442.57254

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=C1SC2=CC=CC=C2)OC(=O)C3=CC=C(C=C3)C(C)(C)C)C4=CC=CC=C4

Isomeric SMILES

CC1=NN(C(=C1SC2=CC=CC=C2)OC(=O)C3=CC=C(C=C3)C(C)(C)C)C4=CC=CC=C4

InChI

InChI=1S/C27H26N2O2S/c1-19-24(32-23-13-9-6-10-14-23)25(29(28-19)22-11-7-5-8-12-22)31-26(30)20-15-17-21(18-16-20)27(2,3)4/h5-18H,1-4H3