2-[[4-[[5-(hydroxymethyl)-1-methyl-3-propyl-pyrazol-4-yl]methyl]phenyl]carbamoyl]benzenesulfonic acid

Systemtic Name: 2-[[4-[[5-(hydroxymethyl)-1-methyl-3-propyl-pyrazol-4-yl]methyl]phenyl]carbamoyl]benzenesulfonic acid Openeye Name: 2-[[4-[[5-(hydroxymethyl)-1-methyl-3-propyl-pyrazol-4-yl]methyl]phenyl]carbamoyl]benzenesulfonic acid CAS Name: 2-[[4-[[5-(hydroxymethyl)-1-methyl-3-propyl-4-pyrazolyl]methyl]anilino]-oxomethyl]benzenesulfonic acid IUPAC Name: 2-[[4-[[5-(hydroxymethyl)-1-methyl-3-propylpyrazol-4-yl]methyl]phenyl]carbamoyl]benzenesulfonic acid Traditional Name: 2-[[4-[(1-methyl-5-methylol-3-propyl-pyrazol-4-yl)methyl]phenyl]carbamoyl]besylic acid Formula: C22H25N3O5S MolecularWeight: 443.516

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=NN(C(=C1CC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3S(=O)(=O)O)CO)C

Isomeric SMILES

CCCC1=NN(C(=C1CC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3S(=O)(=O)O)CO)C

InChI

InChI=1S/C22H25N3O5S/c1-3-6-19-18(20(14-26)25(2)24-19)13-15-9-11-16(12-10-15)23-22(27)17-7-4-5-8-21(17)31(28,29)30/h4-5,7-12,26H,3,6,13-14H2,1-2H3,(H,23,27)(H,28,29,30)