3-bromanylpropyl [4-nitro-5-[(phenylmethyl)amino]pyrazol-1-yl]methanesulfonate

Systemtic Name: 3-bromanylpropyl [4-nitro-5-[(phenylmethyl)amino]pyrazol-1-yl]methanesulfonate Openeye Name: 3-bromopropyl [5-(benzylamino)-4-nitro-pyrazol-1-yl]methanesulfonate CAS Name: [4-nitro-5-[(phenylmethyl)amino]-1-pyrazolyl]methanesulfonic acid 3-bromopropyl ester IUPAC Name: 3-bromopropyl [5-(benzylamino)-4-nitropyrazol-1-yl]methanesulfonate Traditional Name: [5-(benzylamino)-4-nitro-pyrazol-1-yl]methanesulfonic acid 3-bromopropyl ester Formula: C14H17BrN4O5S MolecularWeight: 433.27758

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CNC2=C(C=NN2CS(=O)(=O)OCCCBr)[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)CNC2=C(C=NN2CS(=O)(=O)OCCCBr)[N+](=O)[O-]

InChI

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