sodium 4-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]benzenesulfonate

C21H15N4NaO5S — CID 135568354

IUPACsodium 4-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]benzenesulfonate
SMILESO=c1c(/N=N/c2ccc(S(=O)(=O)[O-])cc2)c(O)n(-c2ccccc2)n1-c1ccccc1.[Na+]
InChIInChI=1S/C21H16N4O5S.Na/c26-20-19(23-22-15-11-13-18(14-12-15)31(28,29)30)21(27)25(17-9-5-2-6-10-17)24(20)16-7-3-1-4-8-16;/h1-14,26H,(H,28,29,30);/q;+1/p-1/b23-22+;
InChIKeyJLOMTRAXUNCQJR-PGCQSHBKSA-M
MW458.43 g/mol
LogP0.66
Rot. Bonds5

About sodium 4-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]benzenesulfonate

sodium 4-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]benzenesulfonate (PubChem CID 135568354) has the molecular formula C21H15N4NaO5S and a molecular weight of 458.43 g/mol. Its IUPAC name is sodium 4-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]benzenesulfonate
PubChem CID135568354
Molecular FormulaC21H15N4NaO5S
Molecular Weight458.43 g/mol
Exact Mass458.07
IUPAC Namesodium 4-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]benzenesulfonate
SMILESO=c1c(/N=N/c2ccc(S(=O)(=O)[O-])cc2)c(O)n(-c2ccccc2)n1-c1ccccc1.[Na+]
InChIInChI=1S/C21H16N4O5S.Na/c26-20-19(23-22-15-11-13-18(14-12-15)31(28,29)30)21(27)25(17-9-5-2-6-10-17)24(20)16-7-3-1-4-8-16;/h1-14,26H,(H,28,29,30);/q;+1/p-1/b23-22+;
InChIKeyJLOMTRAXUNCQJR-PGCQSHBKSA-M
XLogP0.66
TPSA129.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

4-[[4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]benzenesulfonate
CID 4263355
cobalt(2+);bis(4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate);methanol
CID 139171779
carbanylium;4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate
CID 158079681
tetrakis(3-oxo-2-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazole-5-carboxylate);tris(titanium(4+))
CID 161491442
trialuminum;tris(3-oxo-2-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazole-5-carboxylate)
CID 159435523
6-hydroxy-5-[(4-methylphenyl)diazenyl]-1,3-diphenylpyrimidine-2,4-dione
CID 135726525
sodium 4-[[4-[(2-phenyl-1H-indol-3-yl)diazenyl]phenyl]diazenyl]benzenesulfonate
CID 135666596
sodium 4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonate
CID 136502141
3-hydroxy-4-phenyldiazenylnaphthalene-2,7-disulfonate
CID 3947723
sodium 5-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2-sulfonate
CID 135482636
sodium 4-chloro-3-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)benzenesulfonate
CID 135565927
sodium;benzenesulfonate;hydrate
CID 23670746

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]benzenesulfonate?
The IUPAC name of sodium 4-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]benzenesulfonate (CID 135568354) is sodium 4-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]benzenesulfonate.
What is the SMILES notation for sodium 4-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]benzenesulfonate?
The canonical SMILES for sodium 4-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]benzenesulfonate is O=c1c(/N=N/c2ccc(S(=O)(=O)[O-])cc2)c(O)n(-c2ccccc2)n1-c1ccccc1.[Na+].
What is the InChIKey of sodium 4-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]benzenesulfonate?
The InChIKey is JLOMTRAXUNCQJR-PGCQSHBKSA-M. The full InChI is InChI=1S/C21H16N4O5S.Na/c26-20-19(23-22-15-11-13-18(14-12-15)31(28,29)30)21(27)25(17-9-5-2-6-10-17)24(20)16-7-3-1-4-8-16;/h1-14,26H,(H,28,29,30);/q;+1/p-1/b23-22+;.
What are the key properties of sodium 4-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]benzenesulfonate?
sodium 4-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]benzenesulfonate has a molecular weight of 458.43 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]benzenesulfonate is sourced from PubChem (CID 135568354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).