4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3-diphenyl-pyrazole

Systemtic Name: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3-diphenyl-pyrazole Openeye Name: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3-diphenyl-pyrazole CAS Name: 4-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylthio)methyl]-1,3-diphenylpyrazole IUPAC Name: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3-diphenylpyrazole Traditional Name: 4-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylthio)methyl]-1,3-diphenyl-pyrazole Formula: C25H22N2O2S MolecularWeight: 414.51938

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)SCC3=CN(N=C3C4=CC=CC=C4)C5=CC=CC=C5)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)SCC3=CN(N=C3C4=CC=CC=C4)C5=CC=CC=C5)OC1

InChI

InChI=1S/C25H22N2O2S/c1-3-8-19(9-4-1)25-20(17-27(26-25)21-10-5-2-6-11-21)18-30-22-12-13-23-24(16-22)29-15-7-14-28-23/h1-6,8-13,16-17H,7,14-15,18H2