4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-butyl-2-(phenylmethyl)pyrazole-3-carboxylic acid

Systemtic Name: 4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-butyl-2-(phenylmethyl)pyrazole-3-carboxylic acid Openeye Name: 4-(2,1,3-benzothiadiazol-5-ylmethyl)-2-benzyl-5-butyl-pyrazole-3-carboxylic acid CAS Name: 4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-butyl-2-(phenylmethyl)-3-pyrazolecarboxylic acid IUPAC Name: 4-(2,1,3-benzothiadiazol-5-ylmethyl)-2-benzyl-5-butylpyrazole-3-carboxylic acid Traditional Name: 2-benzyl-5-butyl-4-(piazthiol-5-ylmethyl)pyrazole-3-carboxylic acid Formula: C22H22N4O2S MolecularWeight: 406.50068

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NN(C(=C1CC2=CC3=NSN=C3C=C2)C(=O)O)CC4=CC=CC=C4

Isomeric SMILES

CCCCC1=NN(C(=C1CC2=CC3=NSN=C3C=C2)C(=O)O)CC4=CC=CC=C4

InChI

InChI=1S/C22H22N4O2S/c1-2-3-9-18-17(12-16-10-11-19-20(13-16)25-29-24-19)21(22(27)28)26(23-18)14-15-7-5-4-6-8-15/h4-8,10-11,13H,2-3,9,12,14H2,1H3,(H,27,28)