4-methylbenzenesulfonic acid; 1-[[4-[2-oxidanyl-3-(propan-2-ylamino)propoxy]phenoxy]methyl]pyrazole-4-carbonitrile

Systemtic Name: 4-methylbenzenesulfonic acid; 1-[[4-[2-oxidanyl-3-(propan-2-ylamino)propoxy]phenoxy]methyl]pyrazole-4-carbonitrile Openeye Name: 1-[[4-[2-hydroxy-3-(isopropylamino)propoxy]phenoxy]methyl]pyrazole-4-carbonitrile; 4-methylbenzenesulfonic acid CAS Name: 1-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]methyl]-4-pyrazolecarbonitrile; 4-methylbenzenesulfonic acid IUPAC Name: 1-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]methyl]pyrazole-4-carbonitrile; 4-methylbenzenesulfonic acid Traditional Name: 1-[[4-[2-hydroxy-3-(isopropylamino)propoxy]phenoxy]methyl]pyrazole-4-carbonitrile; tosylic acid Formula: C24H30N4O6S MolecularWeight: 502.5832

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)NCC(COC1=CC=C(C=C1)OCN2C=C(C=N2)C#N)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)NCC(COC1=CC=C(C=C1)OCN2C=C(C=N2)C#N)O

InChI

InChI=1S/C17H22N4O3.C7H8O3S/c1-13(2)19-9-15(22)11-23-16-3-5-17(6-4-16)24-12-21-10-14(7-18)8-20-21;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,8,10,13,15,19,22H,9,11-12H2,1-2H3;2-5H,1H3,(H,8,9,10)