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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NN(C(=C1CC2=CC=CC3=NSN=C32)C(=O)O)CC4=CC=CC=C4

Isomeric SMILES

CCCCC1=NN(C(=C1CC2=CC=CC3=NSN=C32)C(=O)O)CC4=CC=CC=C4

InChI

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