4-[3-bromanyl-4-nitro-5-[(phenylmethyl)amino]pyrazol-1-yl]butane-1-sulfonic acid

Systemtic Name: 4-[3-bromanyl-4-nitro-5-[(phenylmethyl)amino]pyrazol-1-yl]butane-1-sulfonic acid Openeye Name: 4-[5-(benzylamino)-3-bromo-4-nitro-pyrazol-1-yl]butane-1-sulfonic acid CAS Name: 4-[3-bromo-4-nitro-5-[(phenylmethyl)amino]-1-pyrazolyl]-1-butanesulfonic acid IUPAC Name: 4-[5-(benzylamino)-3-bromo-4-nitropyrazol-1-yl]butane-1-sulfonic acid Traditional Name: 4-[5-(benzylamino)-3-bromo-4-nitro-pyrazol-1-yl]butane-1-sulfonic acid Formula: C14H17BrN4O5S MolecularWeight: 433.27758

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CNC2=C(C(=NN2CCCCS(=O)(=O)O)Br)[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)CNC2=C(C(=NN2CCCCS(=O)(=O)O)Br)[N+](=O)[O-]

InChI

InChI=1S/C14H17BrN4O5S/c15-13-12(19(20)21)14(16-10-11-6-2-1-3-7-11)18(17-13)8-4-5-9-25(22,23)24/h1-3,6-7,16H,4-5,8-10H2,(H,22,23,24)