2-(2-chloranyl-4,6-dimethyl-phenyl)-5-[2-(3-pentadecylphenoxy)butylamino]-4H-pyrazol-3-one

Systemtic Name: 2-(2-chloranyl-4,6-dimethyl-phenyl)-5-[2-(3-pentadecylphenoxy)butylamino]-4H-pyrazol-3-one Openeye Name: 2-(2-chloro-4,6-dimethyl-phenyl)-5-[2-(3-pentadecylphenoxy)butylamino]-4H-pyrazol-3-one CAS Name: 2-(2-chloro-4,6-dimethylphenyl)-5-[2-(3-pentadecylphenoxy)butylamino]-4H-pyrazol-3-one IUPAC Name: 2-(2-chloro-4,6-dimethylphenyl)-5-[2-(3-pentadecylphenoxy)butylamino]-4H-pyrazol-3-one Traditional Name: 2-(2-chloro-4,6-dimethyl-phenyl)-5-[2-(3-pentadecylphenoxy)butylamino]-2-pyrazolin-3-one Formula: C36H54ClN3O2 MolecularWeight: 596.28586

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC1=CC(=CC=C1)OC(CC)CNC2=NN(C(=O)C2)C3=C(C=C(C=C3Cl)C)C

Isomeric SMILES

CCCCCCCCCCCCCCCC1=CC(=CC=C1)OC(CC)CNC2=NN(C(=O)C2)C3=C(C=C(C=C3Cl)C)C

InChI

InChI=1S/C36H54ClN3O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20-30-21-19-22-32(25-30)42-31(6-2)27-38-34-26-35(41)40(39-34)36-29(4)23-28(3)24-33(36)37/h19,21-25,31H,5-18,20,26-27H2,1-4H3,(H,38,39)