• 
  [Synonyms]
  NSC676915
  AIDS147348
  AIDS-147348
  NCI60_027333
  {1-[p-Methylanilinomalonyl]-3,5-dimethyl-4-[4'.beta.sulphatoethyl} sulphonyl phenyl azo\]pyrazole
  1-[p-methylanilinomalonyl]-3,5-dimethyl-4-[4'.beta.sulphatoethyl sulphonyl phenyl azo]pyrazole
  2-((4-((3,5-Dimethyl-1-(3-oxo-3-(4-toluidino)propanoyl)-1H-pyrazol-4-yl)diazenyl)phenyl)sulfonyl)ethyl hydrogen sulfate
  
  [Structure]
  
  
  
  [ Properties Computed from Structure]
  

  Molecular Weight	563.6033 [g/mol]
  Molecular Formula	C23H25N5O8S2
  XLogP	3.1
  H-Bond Donor	2
  H-Bond Acceptor	11
  Rotatable Bond Count	10
  Tautomer Count	2
  Exact Mass	563.114454
  MonoIsotopic Mass	563.114454
  Topological Polar Surface Area	187
  Heavy Atom Count	38
  Formal Charge	0
  Complexity	1060
  Isotope Atom Count	0
  Defined Atom StereoCenter Count	0
  Undefined Atom StereoCenter Count	0
  Defined Bond StereoCenter Count	0
  Undefined Bond StereoCenter Count	0
  Covalently-Bonded Unit Count	1

  
  [ Descriptors Computed from Structure]
  IUPAC Name: 2-[4-[3,
  5-dimethyl-1-[3-[(4-methylphenyl)amino]-3-oxopropanoyl]pyrazol-4-yl]
  diazenylphenyl]sulfonylethyl hydrogen sulfate
  Canonical SMILES: CC1=CC=C(C=C1)NC(=O)CC(=O)N2C(=C(C(=N2)C)N=NC3=CC=C(C=C3)S(=O)(=O)CCOS(=
  O)(=O)O)C
  InChI: InChI=1/C23H25N5O8S2/c1-15-4-6-18(7-5-15)24-21(29)14-22(30)28-17(3)23(16
  (2)27-28)26-25-19-8-10-20(11-9-19)37(31,32)13-12-36-38(33,34)35/h4-11H,
  12-14H2,1-3H3,(H,24,29)(H,33,34,35)/b26-25+/f/h24,33H