sodium 2-[[2-hydroxy-7-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]naphthalen-1-yl]diazenyl]-4-sulfophenolate

C26H19N6NaO6S — CID 136917485

IUPACsodium 2-[[2-hydroxy-7-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]naphthalen-1-yl]diazenyl]-4-sulfophenolate
SMILESCC1=NN(c2ccccc2)C(=O)C1/N=N/c1ccc2ccc(O)c(/N=N/c3cc(S(=O)(=O)O)ccc3[O-])c2c1.[Na+]
InChIInChI=1S/C26H20N6O6S.Na/c1-15-24(26(35)32(31-15)18-5-3-2-4-6-18)29-27-17-9-7-16-8-11-23(34)25(20(16)13-17)30-28-21-14-19(39(36,37)38)10-12-22(21)33;/h2-14,24,33-34H,1H3,(H,36,37,38);/q;+1/p-1/b29-27+,30-28+;
InChIKeyNZDTUJRRBCROKT-MANJTEISSA-M
MW566.53 g/mol
LogP2.16
Rot. Bonds6

About sodium 2-[[2-hydroxy-7-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]naphthalen-1-yl]diazenyl]-4-sulfophenolate

sodium 2-[[2-hydroxy-7-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]naphthalen-1-yl]diazenyl]-4-sulfophenolate (PubChem CID 136917485) has the molecular formula C26H19N6NaO6S and a molecular weight of 566.53 g/mol. Its IUPAC name is sodium 2-[[2-hydroxy-7-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]naphthalen-1-yl]diazenyl]-4-sulfophenolate.

Molecular Properties

Compound Namesodium 2-[[2-hydroxy-7-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]naphthalen-1-yl]diazenyl]-4-sulfophenolate
PubChem CID136917485
Molecular FormulaC26H19N6NaO6S
Molecular Weight566.53 g/mol
Exact Mass566.10
IUPAC Namesodium 2-[[2-hydroxy-7-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]naphthalen-1-yl]diazenyl]-4-sulfophenolate
SMILESCC1=NN(c2ccccc2)C(=O)C1/N=N/c1ccc2ccc(O)c(/N=N/c3cc(S(=O)(=O)O)ccc3[O-])c2c1.[Na+]
InChIInChI=1S/C26H20N6O6S.Na/c1-15-24(26(35)32(31-15)18-5-3-2-4-6-18)29-27-17-9-7-16-8-11-23(34)25(20(16)13-17)30-28-21-14-19(39(36,37)38)10-12-22(21)33;/h2-14,24,33-34H,1H3,(H,36,37,38);/q;+1/p-1/b29-27+,30-28+;
InChIKeyNZDTUJRRBCROKT-MANJTEISSA-M
XLogP2.16
TPSA179.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.53
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

trisodium;2-[[3-[3-methyl-5-oxo-4-[(4-sulfophenyl)diazenyl]-4H-pyrazol-1-yl]phenyl]diazenyl]-4-[(8-oxido-7-phenyldiazenyl-3,6-disulfonaphthalen-1-yl)diazenyl]benzene-1,3-diolate
CID 102058857
2-hydroxy-5-[[4-[[3-hydroxy-7-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)-1-sulfonaphthalen-2-yl]diazenyl]-3-methoxy-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid
CID 3017853
(4R)-5-methyl-4-[(4-methylsulfonylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
CID 98285017
4-[4-[[3-[(2-ethylphenyl)sulfamoyl]-4-methylphenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 21124510
4-[[7-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
CID 136606797
4-[4-[[4-[[4-hydroxy-3-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]phenyl]sulfonylamino]phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 165339966
(4S)-5-methyl-4-[(3-methylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
CID 98295031
4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]diazenyl]benzenesulfonic acid
CID 3020169
4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylbenzenesulfonic acid
CID 22117
4-methyl-2-[5-methyl-4-[[(4S)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-2-sulfophenyl]-5-[[(4R)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 124635902
chromium(3+);2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-sulfophenolate;3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate
CID 170854049
(4S)-4-[(4-chlorophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 98219390

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[2-hydroxy-7-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]naphthalen-1-yl]diazenyl]-4-sulfophenolate?
The IUPAC name of sodium 2-[[2-hydroxy-7-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]naphthalen-1-yl]diazenyl]-4-sulfophenolate (CID 136917485) is sodium 2-[[2-hydroxy-7-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]naphthalen-1-yl]diazenyl]-4-sulfophenolate.
What is the SMILES notation for sodium 2-[[2-hydroxy-7-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]naphthalen-1-yl]diazenyl]-4-sulfophenolate?
The canonical SMILES for sodium 2-[[2-hydroxy-7-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]naphthalen-1-yl]diazenyl]-4-sulfophenolate is CC1=NN(c2ccccc2)C(=O)C1/N=N/c1ccc2ccc(O)c(/N=N/c3cc(S(=O)(=O)O)ccc3[O-])c2c1.[Na+].
What is the InChIKey of sodium 2-[[2-hydroxy-7-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]naphthalen-1-yl]diazenyl]-4-sulfophenolate?
The InChIKey is NZDTUJRRBCROKT-MANJTEISSA-M. The full InChI is InChI=1S/C26H20N6O6S.Na/c1-15-24(26(35)32(31-15)18-5-3-2-4-6-18)29-27-17-9-7-16-8-11-23(34)25(20(16)13-17)30-28-21-14-19(39(36,37)38)10-12-22(21)33;/h2-14,24,33-34H,1H3,(H,36,37,38);/q;+1/p-1/b29-27+,30-28+;.
What are the key properties of sodium 2-[[2-hydroxy-7-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]naphthalen-1-yl]diazenyl]-4-sulfophenolate?
sodium 2-[[2-hydroxy-7-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]naphthalen-1-yl]diazenyl]-4-sulfophenolate has a molecular weight of 566.53 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[2-hydroxy-7-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]naphthalen-1-yl]diazenyl]-4-sulfophenolate is sourced from PubChem (CID 136917485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).