About 3-hydroxy-4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid
3-hydroxy-4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid (PubChem CID 135475685) has the molecular formula C20H15N5O7S
and a molecular weight of 469.44 g/mol. Its IUPAC name is 3-hydroxy-4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid.
Molecular Properties
| Compound Name | 3-hydroxy-4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid |
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| PubChem CID | 135475685 |
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| Molecular Formula | C20H15N5O7S |
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| Molecular Weight | 469.44 g/mol |
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| Exact Mass | 469.07 |
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| IUPAC Name | 3-hydroxy-4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid |
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| SMILES | Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12 |
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| InChI | InChI=1S/C20H15N5O7S/c1-11-18(20(27)24(23-11)12-6-8-13(9-7-12)25(28)29)21-22-19-15-5-3-2-4-14(15)17(10-16(19)26)33(30,31)32/h2-10,23,26H,1H3,(H,30,31,32)/b22-21+ |
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| InChIKey | CCNRWQCOXNMHCC-QURGRASLSA-N |
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| XLogP | 3.90 |
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| TPSA | 180.25 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 469.44 |
| LogP ≤ 5 | 3.90 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid?
The IUPAC name of 3-hydroxy-4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid (CID 135475685) is 3-hydroxy-4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid.
What is the SMILES notation for 3-hydroxy-4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid?
The canonical SMILES for 3-hydroxy-4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid is Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12.
What is the InChIKey of 3-hydroxy-4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid?
The InChIKey is CCNRWQCOXNMHCC-QURGRASLSA-N. The full InChI is InChI=1S/C20H15N5O7S/c1-11-18(20(27)24(23-11)12-6-8-13(9-7-12)25(28)29)21-22-19-15-5-3-2-4-14(15)17(10-16(19)26)33(30,31)32/h2-10,23,26H,1H3,(H,30,31,32)/b22-21+.
What are the key properties of 3-hydroxy-4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid?
3-hydroxy-4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 469.44 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 135475685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).