sodium;hydron;5-oxo-4-[(3-phosphonatophenyl)diazenyl]-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate

C16H12N4NaO9PS — CID 164512319

IUPACsodium;hydron;5-oxo-4-[(3-phosphonatophenyl)diazenyl]-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate
SMILESO=C([O-])C1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1/N=N/c1cccc(P(=O)([O-])[O-])c1.[H+].[H+].[H+].[Na+]
InChIInChI=1S/C16H13N4O9PS.Na/c21-15-13(18-17-9-2-1-3-11(8-9)30(24,25)26)14(16(22)23)19-20(15)10-4-6-12(7-5-10)31(27,28)29;/h1-8,13H,(H,22,23)(H2,24,25,26)(H,27,28,29);/q;+1/p-1/b18-17+;
InChIKeyXQCKBVYUAFMPIN-ZAGWXBKKSA-M
MW490.32 g/mol
LogP-4.92
Rot. Bonds6

About sodium;hydron;5-oxo-4-[(3-phosphonatophenyl)diazenyl]-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate

sodium;hydron;5-oxo-4-[(3-phosphonatophenyl)diazenyl]-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate (PubChem CID 164512319) has the molecular formula C16H12N4NaO9PS and a molecular weight of 490.32 g/mol. Its IUPAC name is sodium;hydron;5-oxo-4-[(3-phosphonatophenyl)diazenyl]-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namesodium;hydron;5-oxo-4-[(3-phosphonatophenyl)diazenyl]-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate
PubChem CID164512319
Molecular FormulaC16H12N4NaO9PS
Molecular Weight490.32 g/mol
Exact Mass490.00
IUPAC Namesodium;hydron;5-oxo-4-[(3-phosphonatophenyl)diazenyl]-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate
SMILESO=C([O-])C1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1/N=N/c1cccc(P(=O)([O-])[O-])c1.[H+].[H+].[H+].[Na+]
InChIInChI=1S/C16H13N4O9PS.Na/c21-15-13(18-17-9-2-1-3-11(8-9)30(24,25)26)14(16(22)23)19-20(15)10-4-6-12(7-5-10)31(27,28)29;/h1-8,13H,(H,22,23)(H2,24,25,26)(H,27,28,29);/q;+1/p-1/b18-17+;
InChIKeyXQCKBVYUAFMPIN-ZAGWXBKKSA-M
XLogP-4.92
TPSA217.91 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.32
LogP ≤ 5-4.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'het_5_A(7)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

disodium;4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]diazenyl]-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate;hydron
CID 164512336
alumane;5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid
CID 175302839
Acid Yellow 23 Aluminium lake
CID 56843209
barium(2+);4-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonate
CID 21124835
5-oxo-1-phenyl-4-phenyldiazenyl-4H-pyrazole-3-carboxylic acid
CID 88641283
5-oxo-1-phenyl-4-[(4-phenyldiazenylphenyl)diazenyl]-4H-pyrazole-3-carboxamide
CID 3020110
trisodium;4-[[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]-2-sulfonatophenyl]diazenyl]-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate
CID 56843173
calcium 2-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate
CID 3017757
disodium;4-[4-[[4-methoxy-3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate
CID 21125262
N-[4-[(3-methylphenyl)diazenyl]-5-oxo-1-phenyl-4H-pyrazol-3-yl]acetamide
CID 3850753
disodium;2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]benzenesulfonate
CID 22842
4-[[5-(methylamino)-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
CID 20741796

Frequently Asked Questions

What is the IUPAC name of sodium;hydron;5-oxo-4-[(3-phosphonatophenyl)diazenyl]-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate?
The IUPAC name of sodium;hydron;5-oxo-4-[(3-phosphonatophenyl)diazenyl]-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate (CID 164512319) is sodium;hydron;5-oxo-4-[(3-phosphonatophenyl)diazenyl]-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate.
What is the SMILES notation for sodium;hydron;5-oxo-4-[(3-phosphonatophenyl)diazenyl]-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate?
The canonical SMILES for sodium;hydron;5-oxo-4-[(3-phosphonatophenyl)diazenyl]-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate is O=C([O-])C1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1/N=N/c1cccc(P(=O)([O-])[O-])c1.[H+].[H+].[H+].[Na+].
What is the InChIKey of sodium;hydron;5-oxo-4-[(3-phosphonatophenyl)diazenyl]-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate?
The InChIKey is XQCKBVYUAFMPIN-ZAGWXBKKSA-M. The full InChI is InChI=1S/C16H13N4O9PS.Na/c21-15-13(18-17-9-2-1-3-11(8-9)30(24,25)26)14(16(22)23)19-20(15)10-4-6-12(7-5-10)31(27,28)29;/h1-8,13H,(H,22,23)(H2,24,25,26)(H,27,28,29);/q;+1/p-1/b18-17+;.
What are the key properties of sodium;hydron;5-oxo-4-[(3-phosphonatophenyl)diazenyl]-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate?
sodium;hydron;5-oxo-4-[(3-phosphonatophenyl)diazenyl]-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate has a molecular weight of 490.32 g/mol, XLogP of -4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydron;5-oxo-4-[(3-phosphonatophenyl)diazenyl]-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 164512319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).