[5-(4-bromophenyl)sulfanyl-1-methyl-3-phenyl-pyrazol-4-yl]methyl 4-cyanobenzoate

Systemtic Name: [5-(4-bromophenyl)sulfanyl-1-methyl-3-phenyl-pyrazol-4-yl]methyl 4-cyanobenzoate Openeye Name: [5-(4-bromophenyl)sulfanyl-1-methyl-3-phenyl-pyrazol-4-yl]methyl 4-cyanobenzoate CAS Name: 4-cyanobenzoic acid [5-[(4-bromophenyl)thio]-1-methyl-3-phenyl-4-pyrazolyl]methyl ester IUPAC Name: [5-(4-bromophenyl)sulfanyl-1-methyl-3-phenylpyrazol-4-yl]methyl 4-cyanobenzoate Traditional Name: 4-cyanobenzoic acid [5-[(4-bromophenyl)thio]-1-methyl-3-phenyl-pyrazol-4-yl]methyl ester Formula: C25H18BrN3O2S MolecularWeight: 504.39832

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C(=C(C(=N1)C2=CC=CC=C2)COC(=O)C3=CC=C(C=C3)C#N)SC4=CC=C(C=C4)Br

Isomeric SMILES

CN1C(=C(C(=N1)C2=CC=CC=C2)COC(=O)C3=CC=C(C=C3)C#N)SC4=CC=C(C=C4)Br

InChI

InChI=1S/C25H18BrN3O2S/c1-29-24(32-21-13-11-20(26)12-14-21)22(23(28-29)18-5-3-2-4-6-18)16-31-25(30)19-9-7-17(15-27)8-10-19/h2-14H,16H2,1H3