5-oxo-1-(2-sulfophenyl)-4-[(2-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid

C16H12N4O9S2 — CID 3731972

IUPAC5-oxo-1-(2-sulfophenyl)-4-[(2-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid
SMILESO=C(O)C1=NN(c2ccccc2S(=O)(=O)O)C(=O)C1/N=N/c1ccccc1S(=O)(=O)O
InChIInChI=1S/C16H12N4O9S2/c21-15-13(18-17-9-5-1-3-7-11(9)30(24,25)26)14(16(22)23)19-20(15)10-6-2-4-8-12(10)31(27,28)29/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29)/b18-17+
InChIKeyAYEVOOKBKXPJTQ-ISLYRVAYSA-N
MW468.43 g/mol
LogP1.12
Rot. Bonds6

About 5-oxo-1-(2-sulfophenyl)-4-[(2-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid

5-oxo-1-(2-sulfophenyl)-4-[(2-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid (PubChem CID 3731972) has the molecular formula C16H12N4O9S2 and a molecular weight of 468.43 g/mol. Its IUPAC name is 5-oxo-1-(2-sulfophenyl)-4-[(2-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-(2-sulfophenyl)-4-[(2-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid
PubChem CID3731972
Molecular FormulaC16H12N4O9S2
Molecular Weight468.43 g/mol
Exact Mass468.00
IUPAC Name5-oxo-1-(2-sulfophenyl)-4-[(2-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid
SMILESO=C(O)C1=NN(c2ccccc2S(=O)(=O)O)C(=O)C1/N=N/c1ccccc1S(=O)(=O)O
InChIInChI=1S/C16H12N4O9S2/c21-15-13(18-17-9-5-1-3-7-11(9)30(24,25)26)14(16(22)23)19-20(15)10-6-2-4-8-12(10)31(27,28)29/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29)/b18-17+
InChIKeyAYEVOOKBKXPJTQ-ISLYRVAYSA-N
XLogP1.12
TPSA203.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[[5-(methylamino)-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
CID 20741796
Acid Yellow 23 Aluminium lake
CID 56843209
5-oxo-1-phenyl-4-phenyldiazenyl-4H-pyrazole-3-carboxylic acid
CID 88641283
4-[[5-[[2-[4-[(E)-2-[4-[[4-[3-[[3-carboxy-1-(2-chlorophenyl)-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]diazenyl]-1-(2-chlorophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid
CID 102267700
5-oxo-1-(4-sulfophenyl)-4-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]-4H-pyrazole-3-carboxylic acid
CID 89201057
alumane;5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid
CID 175302839
2,5-dichloro-4-[4-[[2-[ethyl(phenyl)sulfamoyl]phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 23618993
4-[[5-[[4-[4-[(E)-2-[4-[[4-[3-[[3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
CID 56841110
CID 170842782
CID 170842782
sodium 4-[3-carboxy-4-[[5-[[4-[4-[(E)-2-[4-[[4-[3-[[3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonate
CID 166640132
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
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

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-(2-sulfophenyl)-4-[(2-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-oxo-1-(2-sulfophenyl)-4-[(2-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid (CID 3731972) is 5-oxo-1-(2-sulfophenyl)-4-[(2-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-oxo-1-(2-sulfophenyl)-4-[(2-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-oxo-1-(2-sulfophenyl)-4-[(2-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid is O=C(O)C1=NN(c2ccccc2S(=O)(=O)O)C(=O)C1/N=N/c1ccccc1S(=O)(=O)O.
What is the InChIKey of 5-oxo-1-(2-sulfophenyl)-4-[(2-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid?
The InChIKey is AYEVOOKBKXPJTQ-ISLYRVAYSA-N. The full InChI is InChI=1S/C16H12N4O9S2/c21-15-13(18-17-9-5-1-3-7-11(9)30(24,25)26)14(16(22)23)19-20(15)10-6-2-4-8-12(10)31(27,28)29/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29)/b18-17+.
What are the key properties of 5-oxo-1-(2-sulfophenyl)-4-[(2-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid?
5-oxo-1-(2-sulfophenyl)-4-[(2-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid has a molecular weight of 468.43 g/mol, XLogP of 1.12, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-(2-sulfophenyl)-4-[(2-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 3731972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).