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

Systemtic Name: 1-(4-cyanophenyl)-5-propyl-3-(2,4,4-trimethylpentyl)pyrazole-4-carboxylic acid Openeye Name: 1-(4-cyanophenyl)-5-propyl-3-(2,4,4-trimethylpentyl)pyrazole-4-carboxylic acid CAS Name: 1-(4-cyanophenyl)-5-propyl-3-(2,4,4-trimethylpentyl)-4-pyrazolecarboxylic acid IUPAC Name: 1-(4-cyanophenyl)-5-propyl-3-(2,4,4-trimethylpentyl)pyrazole-4-carboxylic acid Traditional Name: 1-(4-cyanophenyl)-5-propyl-3-(2,4,4-trimethylpentyl)pyrazole-4-carboxylic acid Formula: C22H29N3O2 MolecularWeight: 367.48456

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=C(C(=NN1C2=CC=C(C=C2)C#N)CC(C)CC(C)(C)C)C(=O)O

Isomeric SMILES

CCCC1=C(C(=NN1C2=CC=C(C=C2)C#N)CC(C)CC(C)(C)C)C(=O)O

InChI

InChI=1S/C22H29N3O2/c1-6-7-19-20(21(26)27)18(12-15(2)13-22(3,4)5)24-25(19)17-10-8-16(14-23)9-11-17/h8-11,15H,6-7,12-13H2,1-5H3,(H,26,27)