1-(3-chlorophenyl)-3-(2,6-dimethyl-6-oxidanyl-heptyl)-5-propyl-pyrazole-4-carboxylic acid

Systemtic Name: 1-(3-chlorophenyl)-3-(2,6-dimethyl-6-oxidanyl-heptyl)-5-propyl-pyrazole-4-carboxylic acid Openeye Name: 1-(3-chlorophenyl)-3-(6-hydroxy-2,6-dimethyl-heptyl)-5-propyl-pyrazole-4-carboxylic acid CAS Name: 1-(3-chlorophenyl)-3-(6-hydroxy-2,6-dimethylheptyl)-5-propyl-4-pyrazolecarboxylic acid IUPAC Name: 1-(3-chlorophenyl)-3-(6-hydroxy-2,6-dimethylheptyl)-5-propylpyrazole-4-carboxylic acid Traditional Name: 1-(3-chlorophenyl)-3-(6-hydroxy-2,6-dimethyl-heptyl)-5-propyl-pyrazole-4-carboxylic acid Formula: C22H31ClN2O3 MolecularWeight: 406.94614

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=C(C(=NN1C2=CC(=CC=C2)Cl)CC(C)CCCC(C)(C)O)C(=O)O

Isomeric SMILES

CCCC1=C(C(=NN1C2=CC(=CC=C2)Cl)CC(C)CCCC(C)(C)O)C(=O)O

InChI

InChI=1S/C22H31ClN2O3/c1-5-8-19-20(21(26)27)18(13-15(2)9-7-12-22(3,4)28)24-25(19)17-11-6-10-16(23)14-17/h6,10-11,14-15,28H,5,7-9,12-13H2,1-4H3,(H,26,27)