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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=C(C(=NN1C2=CC(=C(C=C2)F)Cl)CC(C)CC(C)(C)C)C(=O)O

Isomeric SMILES

CC(C)C1=C(C(=NN1C2=CC(=C(C=C2)F)Cl)CC(C)CC(C)(C)C)C(=O)O

InChI

InChI=1S/C21H28ClFN2O2/c1-12(2)19-18(20(26)27)17(9-13(3)11-21(4,5)6)24-25(19)14-7-8-16(23)15(22)10-14/h7-8,10,12-13H,9,11H2,1-6H3,(H,26,27)