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

C17H15N5O9S2 — CID 20741796

IUPAC4-[[5-(methylamino)-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
SMILESCNc1ccc(S(=O)(=O)O)c(/N=N/C2C(=O)N(c3ccc(S(=O)(=O)O)cc3)N=C2C(=O)O)c1
InChIInChI=1S/C17H15N5O9S2/c1-18-9-2-7-13(33(29,30)31)12(8-9)19-20-14-15(17(24)25)21-22(16(14)23)10-3-5-11(6-4-10)32(26,27)28/h2-8,14,18H,1H3,(H,24,25)(H,26,27,28)(H,29,30,31)/b20-19+
InChIKeyCHSJNKPFPQYULN-FMQUCBEESA-N
MW497.47 g/mol
LogP1.16
Rot. Bonds7

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

4-[[5-(methylamino)-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid (PubChem CID 20741796) has the molecular formula C17H15N5O9S2 and a molecular weight of 497.47 g/mol. Its IUPAC name is 4-[[5-(methylamino)-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[5-(methylamino)-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
PubChem CID20741796
Molecular FormulaC17H15N5O9S2
Molecular Weight497.47 g/mol
Exact Mass497.03
IUPAC Name4-[[5-(methylamino)-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
SMILESCNc1ccc(S(=O)(=O)O)c(/N=N/C2C(=O)N(c3ccc(S(=O)(=O)O)cc3)N=C2C(=O)O)c1
InChIInChI=1S/C17H15N5O9S2/c1-18-9-2-7-13(33(29,30)31)12(8-9)19-20-14-15(17(24)25)21-22(16(14)23)10-3-5-11(6-4-10)32(26,27)28/h2-8,14,18H,1H3,(H,24,25)(H,26,27,28)(H,29,30,31)/b20-19+
InChIKeyCHSJNKPFPQYULN-FMQUCBEESA-N
XLogP1.16
TPSA215.46 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

5-oxo-1-(4-sulfophenyl)-4-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]-4H-pyrazole-3-carboxylic acid
CID 89201057
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
alumane;5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid
CID 175302839
Acid Yellow 23 Aluminium lake
CID 56843209
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
CID 170842782
CID 170842782
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
5-oxo-1-(2-sulfophenyl)-4-[(2-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid
CID 3731972
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
[3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]azanium
CID 143578396
4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 11970761
5-oxo-1-phenyl-4-phenyldiazenyl-4H-pyrazole-3-carboxylic acid
CID 88641283

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(methylamino)-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid?
The IUPAC name of 4-[[5-(methylamino)-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid (CID 20741796) is 4-[[5-(methylamino)-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[[5-(methylamino)-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid?
The canonical SMILES for 4-[[5-(methylamino)-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid is CNc1ccc(S(=O)(=O)O)c(/N=N/C2C(=O)N(c3ccc(S(=O)(=O)O)cc3)N=C2C(=O)O)c1.
What is the InChIKey of 4-[[5-(methylamino)-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid?
The InChIKey is CHSJNKPFPQYULN-FMQUCBEESA-N. The full InChI is InChI=1S/C17H15N5O9S2/c1-18-9-2-7-13(33(29,30)31)12(8-9)19-20-14-15(17(24)25)21-22(16(14)23)10-3-5-11(6-4-10)32(26,27)28/h2-8,14,18H,1H3,(H,24,25)(H,26,27,28)(H,29,30,31)/b20-19+.
What are the key properties of 4-[[5-(methylamino)-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid?
4-[[5-(methylamino)-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid has a molecular weight of 497.47 g/mol, XLogP of 1.16, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(methylamino)-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 20741796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).