1-(4-cyanophenyl)-5-ethyl-3-(2,4,4-trimethylpentyl)pyrazole-4-carboxylic acid

Systemtic Name: 1-(4-cyanophenyl)-5-ethyl-3-(2,4,4-trimethylpentyl)pyrazole-4-carboxylic acid Openeye Name: 1-(4-cyanophenyl)-5-ethyl-3-(2,4,4-trimethylpentyl)pyrazole-4-carboxylic acid CAS Name: 1-(4-cyanophenyl)-5-ethyl-3-(2,4,4-trimethylpentyl)-4-pyrazolecarboxylic acid IUPAC Name: 1-(4-cyanophenyl)-5-ethyl-3-(2,4,4-trimethylpentyl)pyrazole-4-carboxylic acid Traditional Name: 1-(4-cyanophenyl)-5-ethyl-3-(2,4,4-trimethylpentyl)pyrazole-4-carboxylic acid Formula: C21H27N3O2 MolecularWeight: 353.45798

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C(=NN1C2=CC=C(C=C2)C#N)CC(C)CC(C)(C)C)C(=O)O

Isomeric SMILES

CCC1=C(C(=NN1C2=CC=C(C=C2)C#N)CC(C)CC(C)(C)C)C(=O)O

InChI

InChI=1S/C21H27N3O2/c1-6-18-19(20(25)26)17(11-14(2)12-21(3,4)5)23-24(18)16-9-7-15(13-22)8-10-16/h7-10,14H,6,11-12H2,1-5H3,(H,25,26)