ethyl 5-azanyl-3-methylsulfanyl-1-[(E)-2-octyldec-2-enoyl]pyrazole-4-carboxylate

Systemtic Name: ethyl 5-azanyl-3-methylsulfanyl-1-[(E)-2-octyldec-2-enoyl]pyrazole-4-carboxylate Openeye Name: ethyl 5-amino-3-methylsulfanyl-1-[(E)-2-octyldec-2-enoyl]pyrazole-4-carboxylate CAS Name: 5-amino-3-(methylthio)-1-[(E)-2-octyl-1-oxodec-2-enyl]-4-pyrazolecarboxylic acid ethyl ester IUPAC Name: ethyl 5-amino-3-methylsulfanyl-1-[(E)-2-octyldec-2-enoyl]pyrazole-4-carboxylate Traditional Name: 5-amino-3-(methylthio)-1-[(E)-2-octyldec-2-enoyl]pyrazole-4-carboxylic acid ethyl ester Formula: C25H43N3O3S MolecularWeight: 465.69222

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC(=CCCCCCCC)C(=O)N1C(=C(C(=N1)SC)C(=O)OCC)N

Isomeric SMILES

CCCCCCCC/C(=C\CCCCCCC)/C(=O)N1C(=C(C(=N1)SC)C(=O)OCC)N

InChI

InChI=1S/C25H43N3O3S/c1-5-8-10-12-14-16-18-20(19-17-15-13-11-9-6-2)24(29)28-22(26)21(23(27-28)32-4)25(30)31-7-3/h18H,5-17,19,26H2,1-4H3/b20-18+