3-azanyl-5-[3-[[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]-methyl-amino]propyl]-1H-pyrazole-4-carbonitrile

Systemtic Name: 3-azanyl-5-[3-[[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]-methyl-amino]propyl]-1H-pyrazole-4-carbonitrile Openeye Name: 3-amino-5-[3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitro-anilino]propyl]-1H-pyrazole-4-carbonitrile CAS Name: 3-amino-5-[3-[4-(1-azepanylsulfonyl)-N-methyl-2-nitroanilino]propyl]-1H-pyrazole-4-carbonitrile IUPAC Name: 3-amino-5-[3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]propyl]-1H-pyrazole-4-carbonitrile Traditional Name: 3-amino-5-[3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitro-anilino]propyl]-1H-pyrazole-4-carbonitrile Formula: C20H27N7O4S MolecularWeight: 461.53788

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Descriptors Computed from Structure

Canonical SMILES:

CN(CCCC1=C(C(=NN1)N)C#N)C2=C(C=C(C=C2)S(=O)(=O)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CN(CCCC1=C(C(=NN1)N)C#N)C2=C(C=C(C=C2)S(=O)(=O)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C20H27N7O4S/c1-25(10-6-7-17-16(14-21)20(22)24-23-17)18-9-8-15(13-19(18)27(28)29)32(30,31)26-11-4-2-3-5-12-26/h8-9,13H,2-7,10-12H2,1H3,(H3,22,23,24)