1-(3-chloranyl-4-fluoranyl-phenyl)-5-propyl-3-(2,4,4-trimethylpentyl)pyrazole-4-carboxylic acid

Systemtic Name: 1-(3-chloranyl-4-fluoranyl-phenyl)-5-propyl-3-(2,4,4-trimethylpentyl)pyrazole-4-carboxylic acid Openeye Name: 1-(3-chloro-4-fluoro-phenyl)-5-propyl-3-(2,4,4-trimethylpentyl)pyrazole-4-carboxylic acid CAS Name: 1-(3-chloro-4-fluorophenyl)-5-propyl-3-(2,4,4-trimethylpentyl)-4-pyrazolecarboxylic acid IUPAC Name: 1-(3-chloro-4-fluorophenyl)-5-propyl-3-(2,4,4-trimethylpentyl)pyrazole-4-carboxylic acid Traditional Name: 1-(3-chloro-4-fluoro-phenyl)-5-propyl-3-(2,4,4-trimethylpentyl)pyrazole-4-carboxylic acid Formula: C21H28ClFN2O2 MolecularWeight: 394.910623

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H28ClFN2O2/c1-6-7-18-19(20(26)27)17(10-13(2)12-21(3,4)5)24-25(18)14-8-9-16(23)15(22)11-14/h8-9,11,13H,6-7,10,12H2,1-5H3,(H,26,27)