2-[(1-anilino-3-hydroxy-1-oxobut-2-en-2-yl)diazenyl]-4-sulfamoylphenolate;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate

C33H28CrN8O8S+ — CID 170854123

IUPAC2-[(1-anilino-3-hydroxy-1-oxobut-2-en-2-yl)diazenyl]-4-sulfamoylphenolate;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate
SMILESCC(O)=C(/N=N/c1cc(S(N)(=O)=O)ccc1[O-])C(=O)Nc1ccccc1.Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N\c1ccccc1C(=O)[O-].[Cr+3]
InChIInChI=1S/C17H14N4O3.C16H16N4O5S.Cr/c1-11-15(16(22)21(20-11)12-7-3-2-4-8-12)19-18-14-10-6-5-9-13(14)17(23)24;1-10(21)15(16(23)18-11-5-3-2-4-6-11)20-19-13-9-12(26(17,24)25)7-8-14(13)22;/h2-10,20H,1H3,(H,23,24);2-9,21-22H,1H3,(H,18,23)(H2,17,24,25);/q;;+3/p-2/b19-18-;15-10?,20-19+;
InChIKeyPTULNDOLNYNDMC-JZWRWPMZSA-L
MW748.70 g/mol
LogP4.17
Rot. Bonds9

About 2-[(1-anilino-3-hydroxy-1-oxobut-2-en-2-yl)diazenyl]-4-sulfamoylphenolate;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate

2-[(1-anilino-3-hydroxy-1-oxobut-2-en-2-yl)diazenyl]-4-sulfamoylphenolate;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate (PubChem CID 170854123) has the molecular formula C33H28CrN8O8S+ and a molecular weight of 748.70 g/mol. Its IUPAC name is 2-[(1-anilino-3-hydroxy-1-oxobut-2-en-2-yl)diazenyl]-4-sulfamoylphenolate;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate.

Molecular Properties

Compound Name2-[(1-anilino-3-hydroxy-1-oxobut-2-en-2-yl)diazenyl]-4-sulfamoylphenolate;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate
PubChem CID170854123
Molecular FormulaC33H28CrN8O8S+
Molecular Weight748.70 g/mol
Exact Mass748.12
IUPAC Name2-[(1-anilino-3-hydroxy-1-oxobut-2-en-2-yl)diazenyl]-4-sulfamoylphenolate;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate
SMILESCC(O)=C(/N=N/c1cc(S(N)(=O)=O)ccc1[O-])C(=O)Nc1ccccc1.Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N\c1ccccc1C(=O)[O-].[Cr+3]
InChIInChI=1S/C17H14N4O3.C16H16N4O5S.Cr/c1-11-15(16(22)21(20-11)12-7-3-2-4-8-12)19-18-14-10-6-5-9-13(14)17(23)24;1-10(21)15(16(23)18-11-5-3-2-4-6-11)20-19-13-9-12(26(17,24)25)7-8-14(13)22;/h2-10,20H,1H3,(H,23,24);2-9,21-22H,1H3,(H,18,23)(H2,17,24,25);/q;;+3/p-2/b19-18-;15-10?,20-19+;
InChIKeyPTULNDOLNYNDMC-JZWRWPMZSA-L
XLogP4.17
TPSA259.91 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.70
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

sodium;2-[[(Z)-1-anilino-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate;2-[[(E)-1-anilino-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate;chromium(3+)
CID 135850922
sodium;cobalt;ethyl-[4-hydroxy-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]sulfonylazanium;2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-sulfamoylphenolate
CID 170845880
bis(2-[[(Z)-1-anilino-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-4-sulfamoylphenolate);cobalt(2+)
CID 138394503
bis(2-[[(E)-1-anilino-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-4-sulfamoylphenolate);cobalt(2+);hydron
CID 156592327
chromium(3+);4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one;2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate
CID 170839863
sodium;cobalt;[4-hydroxy-3-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]sulfonylazanium;2-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-sulfamoylphenolate
CID 170845788
sodium;chromium(3+);bis(2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-methylsulfonyl-5-nitrophenolate)
CID 170842065
sodium;2-[[1-(4-chlorophenyl)-3-methyl-5-oxidopyrazol-4-yl]diazenyl]-5-(oxidosulfonimidoyl)benzoate;2-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-sulfamoylbenzoate;chromium(3+)
CID 170840015
chromium(3+);2-[(2,4-diaminophenyl)diazenyl]-4-sulfophenolate;2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrophenolate
CID 170854203
azane;2-(3-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one;2-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-methylsulfonylphenolate;chromium(3+)
CID 170854481
sodium;chromium;bis(2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-methylsulfonylphenolate)
CID 163360205
sodium;chromium;[3-[4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]phenyl]sulfonylazanium;2-[[5-methyl-3-oxo-2-(3-sulfamoylphenyl)-1H-pyrazol-4-yl]diazenyl]-4-nitrophenolate
CID 170840847

Frequently Asked Questions

What is the IUPAC name of 2-[(1-anilino-3-hydroxy-1-oxobut-2-en-2-yl)diazenyl]-4-sulfamoylphenolate;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate?
The IUPAC name of 2-[(1-anilino-3-hydroxy-1-oxobut-2-en-2-yl)diazenyl]-4-sulfamoylphenolate;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate (CID 170854123) is 2-[(1-anilino-3-hydroxy-1-oxobut-2-en-2-yl)diazenyl]-4-sulfamoylphenolate;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate.
What is the SMILES notation for 2-[(1-anilino-3-hydroxy-1-oxobut-2-en-2-yl)diazenyl]-4-sulfamoylphenolate;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate?
The canonical SMILES for 2-[(1-anilino-3-hydroxy-1-oxobut-2-en-2-yl)diazenyl]-4-sulfamoylphenolate;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate is CC(O)=C(/N=N/c1cc(S(N)(=O)=O)ccc1[O-])C(=O)Nc1ccccc1.Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N\c1ccccc1C(=O)[O-].[Cr+3].
What is the InChIKey of 2-[(1-anilino-3-hydroxy-1-oxobut-2-en-2-yl)diazenyl]-4-sulfamoylphenolate;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate?
The InChIKey is PTULNDOLNYNDMC-JZWRWPMZSA-L. The full InChI is InChI=1S/C17H14N4O3.C16H16N4O5S.Cr/c1-11-15(16(22)21(20-11)12-7-3-2-4-8-12)19-18-14-10-6-5-9-13(14)17(23)24;1-10(21)15(16(23)18-11-5-3-2-4-6-11)20-19-13-9-12(26(17,24)25)7-8-14(13)22;/h2-10,20H,1H3,(H,23,24);2-9,21-22H,1H3,(H,18,23)(H2,17,24,25);/q;;+3/p-2/b19-18-;15-10?,20-19+;.
What are the key properties of 2-[(1-anilino-3-hydroxy-1-oxobut-2-en-2-yl)diazenyl]-4-sulfamoylphenolate;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate?
2-[(1-anilino-3-hydroxy-1-oxobut-2-en-2-yl)diazenyl]-4-sulfamoylphenolate;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate has a molecular weight of 748.70 g/mol, XLogP of 4.17, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-anilino-3-hydroxy-1-oxobut-2-en-2-yl)diazenyl]-4-sulfamoylphenolate;chromium(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate is sourced from PubChem (CID 170854123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).