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A1CAO

Summary
Name:(5M)-5-(3-amino-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)-2-phenoxybenzene-1-sulfonic acid
Formula:C15 H13 N3 O5 S
Formal charge:0
Formula weight:347.346 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(5M)-5-(3-amino-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)-2-phenoxybenzene-1-sulfonic acid
OpenEye OEToolkits3.1.0.05-(3-azanyl-5-oxidanylidene-4~{H}-pyrazol-1-yl)-2-phenoxy-benzenesulfonic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=S(=O)(O)c1cc(ccc1Oc1ccccc1)N1N=C(N)CC1=O
InChIInChI1.06InChI=1S/C15H13N3O5S/c16-14-9-15(19)18(17-14)10-6-7-12(13(8-10)24(20,21)22)23-11-4-2-1-3-5-11/h1-8H,9H2,(H2,16,17)(H,20,21,22)
InChIKeyInChI1.06ZZSAILZSWKPTCT-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385NC1=NN(C(=O)C1)c2ccc(Oc3ccccc3)c(c2)[S](O)(=O)=O
SMILESCACTVS3.385NC1=NN(C(=O)C1)c2ccc(Oc3ccccc3)c(c2)[S](O)(=O)=O
SMILES_CANONICALOpenEye OEToolkits3.1.0.0c1ccc(cc1)Oc2ccc(cc2S(=O)(=O)O)N3C(=O)CC(=N3)N
SMILESOpenEye OEToolkits3.1.0.0c1ccc(cc1)Oc2ccc(cc2S(=O)(=O)O)N3C(=O)CC(=N3)N

251174

PDB entries from 2026-03-25

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