3-hydroxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid

C21H18N4O5S — CID 135440674

IUPAC3-hydroxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid
SMILESCc1ccc(-n2[nH]c(C)c(/N=N/c3c(O)cc(S(=O)(=O)O)c4ccccc34)c2=O)cc1
InChIInChI=1S/C21H18N4O5S/c1-12-7-9-14(10-8-12)25-21(27)19(13(2)24-25)22-23-20-16-6-4-3-5-15(16)18(11-17(20)26)31(28,29)30/h3-11,24,26H,1-2H3,(H,28,29,30)/b23-22+
InChIKeyKEYSQYAWKMFCON-GHVJWSGMSA-N
MW438.47 g/mol
LogP4.30
Rot. Bonds4

About 3-hydroxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid

3-hydroxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid (PubChem CID 135440674) has the molecular formula C21H18N4O5S and a molecular weight of 438.47 g/mol. Its IUPAC name is 3-hydroxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name3-hydroxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid
PubChem CID135440674
Molecular FormulaC21H18N4O5S
Molecular Weight438.47 g/mol
Exact Mass438.10
IUPAC Name3-hydroxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid
SMILESCc1ccc(-n2[nH]c(C)c(/N=N/c3c(O)cc(S(=O)(=O)O)c4ccccc34)c2=O)cc1
InChIInChI=1S/C21H18N4O5S/c1-12-7-9-14(10-8-12)25-21(27)19(13(2)24-25)22-23-20-16-6-4-3-5-15(16)18(11-17(20)26)31(28,29)30/h3-11,24,26H,1-2H3,(H,28,29,30)/b23-22+
InChIKeyKEYSQYAWKMFCON-GHVJWSGMSA-N
XLogP4.30
TPSA137.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid?
The IUPAC name of 3-hydroxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid (CID 135440674) is 3-hydroxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid.
What is the SMILES notation for 3-hydroxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid?
The canonical SMILES for 3-hydroxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid is Cc1ccc(-n2[nH]c(C)c(/N=N/c3c(O)cc(S(=O)(=O)O)c4ccccc34)c2=O)cc1.
What is the InChIKey of 3-hydroxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid?
The InChIKey is KEYSQYAWKMFCON-GHVJWSGMSA-N. The full InChI is InChI=1S/C21H18N4O5S/c1-12-7-9-14(10-8-12)25-21(27)19(13(2)24-25)22-23-20-16-6-4-3-5-15(16)18(11-17(20)26)31(28,29)30/h3-11,24,26H,1-2H3,(H,28,29,30)/b23-22+.
What are the key properties of 3-hydroxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid?
3-hydroxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 438.47 g/mol, XLogP of 4.30, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 135440674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).