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

Systemtic Name: (2-tert-butyl-5-methyl-4-phenylsulfanyl-pyrazol-3-yl) 3-bromanylbenzoate Openeye Name: (2-tert-butyl-5-methyl-4-phenylsulfanyl-pyrazol-3-yl) 3-bromobenzoate CAS Name: 3-bromobenzoic acid [2-tert-butyl-5-methyl-4-(phenylthio)-3-pyrazolyl] ester IUPAC Name: (2-tert-butyl-5-methyl-4-phenylsulfanylpyrazol-3-yl) 3-bromobenzoate Traditional Name: 3-bromobenzoic acid [2-tert-butyl-5-methyl-4-(phenylthio)pyrazol-3-yl] ester Formula: C21H21BrN2O2S MolecularWeight: 445.37264

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H21BrN2O2S/c1-14-18(27-17-11-6-5-7-12-17)19(24(23-14)21(2,3)4)26-20(25)15-9-8-10-16(22)13-15/h5-13H,1-4H3