methyl 2-[3-(5-azanyl-4-cyano-1-phenyl-pyrazol-3-yl)propylamino]-5-nitro-benzoate

Systemtic Name: methyl 2-[3-(5-azanyl-4-cyano-1-phenyl-pyrazol-3-yl)propylamino]-5-nitro-benzoate Openeye Name: methyl 2-[3-(5-amino-4-cyano-1-phenyl-pyrazol-3-yl)propylamino]-5-nitro-benzoate CAS Name: 2-[3-(5-amino-4-cyano-1-phenyl-3-pyrazolyl)propylamino]-5-nitrobenzoic acid methyl ester IUPAC Name: methyl 2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propylamino]-5-nitrobenzoate Traditional Name: 2-[3-(5-amino-4-cyano-1-phenyl-pyrazol-3-yl)propylamino]-5-nitro-benzoic acid methyl ester Formula: C21H20N6O4 MolecularWeight: 420.4213

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])NCCCC2=NN(C(=C2C#N)N)C3=CC=CC=C3

Isomeric SMILES

COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])NCCCC2=NN(C(=C2C#N)N)C3=CC=CC=C3

InChI

InChI=1S/C21H20N6O4/c1-31-21(28)16-12-15(27(29)30)9-10-18(16)24-11-5-8-19-17(13-22)20(23)26(25-19)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,24H,5,8,11,23H2,1H3