1-(3-chloranyl-4-fluoranyl-phenyl)-3-(6-methoxy-2,6-dimethyl-heptyl)-5-methyl-pyrazole-4-carboxylic acid

Systemtic Name: 1-(3-chloranyl-4-fluoranyl-phenyl)-3-(6-methoxy-2,6-dimethyl-heptyl)-5-methyl-pyrazole-4-carboxylic acid Openeye Name: 1-(3-chloro-4-fluoro-phenyl)-3-(6-methoxy-2,6-dimethyl-heptyl)-5-methyl-pyrazole-4-carboxylic acid CAS Name: 1-(3-chloro-4-fluorophenyl)-3-(6-methoxy-2,6-dimethylheptyl)-5-methyl-4-pyrazolecarboxylic acid IUPAC Name: 1-(3-chloro-4-fluorophenyl)-3-(6-methoxy-2,6-dimethylheptyl)-5-methylpyrazole-4-carboxylic acid Traditional Name: 1-(3-chloro-4-fluoro-phenyl)-3-(6-methoxy-2,6-dimethyl-heptyl)-5-methyl-pyrazole-4-carboxylic acid Formula: C21H28ClFN2O3 MolecularWeight: 410.910023

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NN1C2=CC(=C(C=C2)F)Cl)CC(C)CCCC(C)(C)OC)C(=O)O

Isomeric SMILES

CC1=C(C(=NN1C2=CC(=C(C=C2)F)Cl)CC(C)CCCC(C)(C)OC)C(=O)O

InChI

InChI=1S/C21H28ClFN2O3/c1-13(7-6-10-21(3,4)28-5)11-18-19(20(26)27)14(2)25(24-18)15-8-9-17(23)16(22)12-15/h8-9,12-13H,6-7,10-11H2,1-5H3,(H,26,27)