1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole; nitro butanoate

Systemtic Name: 1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole; nitro butanoate Openeye Name: 1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole; nitro butanoate CAS Name: butanoic acid nitro ester; 1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole IUPAC Name: 1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole; nitro butanoate Traditional Name: butyric acid nitro ester; 5-(4-mesylphenyl)-1-(4-methoxyphenyl)pyrazole Formula: C21H23N3O7S MolecularWeight: 461.48822

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)O[N+](=O)[O-].COC1=CC=C(C=C1)N2C(=CC=N2)C3=CC=C(C=C3)S(=O)(=O)C

Isomeric SMILES

CCCC(=O)O[N+](=O)[O-].COC1=CC=C(C=C1)N2C(=CC=N2)C3=CC=C(C=C3)S(=O)(=O)C

InChI

InChI=1S/C17H16N2O3S.C4H7NO4/c1-22-15-7-5-14(6-8-15)19-17(11-12-18-19)13-3-9-16(10-4-13)23(2,20)21;1-2-3-4(6)9-5(7)8/h3-12H,1-2H3;2-3H2,1H3