1-(4-cyanophenyl)-3-(2,6-dimethyl-6-oxidanyl-heptyl)-5-propan-2-yl-pyrazole-4-carboxylic acid

Systemtic Name: 1-(4-cyanophenyl)-3-(2,6-dimethyl-6-oxidanyl-heptyl)-5-propan-2-yl-pyrazole-4-carboxylic acid Openeye Name: 1-(4-cyanophenyl)-3-(6-hydroxy-2,6-dimethyl-heptyl)-5-isopropyl-pyrazole-4-carboxylic acid CAS Name: 1-(4-cyanophenyl)-3-(6-hydroxy-2,6-dimethylheptyl)-5-propan-2-yl-4-pyrazolecarboxylic acid IUPAC Name: 1-(4-cyanophenyl)-3-(6-hydroxy-2,6-dimethylheptyl)-5-propan-2-ylpyrazole-4-carboxylic acid Traditional Name: 1-(4-cyanophenyl)-3-(6-hydroxy-2,6-dimethyl-heptyl)-5-isopropyl-pyrazole-4-carboxylic acid Formula: C23H31N3O3 MolecularWeight: 397.51054

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=C(C(=NN1C2=CC=C(C=C2)C#N)CC(C)CCCC(C)(C)O)C(=O)O

Isomeric SMILES

CC(C)C1=C(C(=NN1C2=CC=C(C=C2)C#N)CC(C)CCCC(C)(C)O)C(=O)O

InChI

InChI=1S/C23H31N3O3/c1-15(2)21-20(22(27)28)19(13-16(3)7-6-12-23(4,5)29)25-26(21)18-10-8-17(14-24)9-11-18/h8-11,15-16,29H,6-7,12-13H2,1-5H3,(H,27,28)