1-(azepan-1-yl)-2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanyl-ethanone

Systemtic Name: 1-(azepan-1-yl)-2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanyl-ethanone Openeye Name: 1-(azepan-1-yl)-2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanyl-ethanone CAS Name: 1-(1-azepanyl)-2-[[4-(3,5-dimethyl-1-pyrazolyl)-1-phthalazinyl]thio]ethanone IUPAC Name: 1-(azepan-1-yl)-2-[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]sulfanylethanone Traditional Name: 1-(azepan-1-yl)-2-[[4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-yl]thio]ethanone Formula: C21H25N5OS MolecularWeight: 395.5211

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NN1C2=NN=C(C3=CC=CC=C32)SCC(=O)N4CCCCCC4)C

Isomeric SMILES

CC1=CC(=NN1C2=NN=C(C3=CC=CC=C32)SCC(=O)N4CCCCCC4)C

InChI

InChI=1S/C21H25N5OS/c1-15-13-16(2)26(24-15)20-17-9-5-6-10-18(17)21(23-22-20)28-14-19(27)25-11-7-3-4-8-12-25/h5-6,9-10,13H,3-4,7-8,11-12,14H2,1-2H3