About 4-[[5-tert-butyl-2-(3,4-dimethylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid
4-[[5-tert-butyl-2-(3,4-dimethylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid (PubChem CID 135509739) has the molecular formula C25H26N4O5S
and a molecular weight of 494.57 g/mol. Its IUPAC name is 4-[[5-tert-butyl-2-(3,4-dimethylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid.
Molecular Properties
| Compound Name | 4-[[5-tert-butyl-2-(3,4-dimethylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid |
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| PubChem CID | 135509739 |
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| Molecular Formula | C25H26N4O5S |
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| Molecular Weight | 494.57 g/mol |
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| Exact Mass | 494.16 |
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| IUPAC Name | 4-[[5-tert-butyl-2-(3,4-dimethylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid |
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| SMILES | Cc1ccc(-n2[nH]c(C(C)(C)C)c(/N=N/c3c(O)cc(S(=O)(=O)O)c4ccccc34)c2=O)cc1C |
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| InChI | InChI=1S/C25H26N4O5S/c1-14-10-11-16(12-15(14)2)29-24(31)22(23(28-29)25(3,4)5)27-26-21-18-9-7-6-8-17(18)20(13-19(21)30)35(32,33)34/h6-13,28,30H,1-5H3,(H,32,33,34)/b27-26+ |
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| InChIKey | RSLRCURROFTBOY-CYYJNZCTSA-N |
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| XLogP | 5.60 |
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| TPSA | 137.11 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 494.57 |
| LogP ≤ 5 | 5.60 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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 4-[[5-tert-butyl-2-(3,4-dimethylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid?
The IUPAC name of 4-[[5-tert-butyl-2-(3,4-dimethylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid (CID 135509739) is 4-[[5-tert-butyl-2-(3,4-dimethylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid.
What is the SMILES notation for 4-[[5-tert-butyl-2-(3,4-dimethylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid?
The canonical SMILES for 4-[[5-tert-butyl-2-(3,4-dimethylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid is Cc1ccc(-n2[nH]c(C(C)(C)C)c(/N=N/c3c(O)cc(S(=O)(=O)O)c4ccccc34)c2=O)cc1C.
What is the InChIKey of 4-[[5-tert-butyl-2-(3,4-dimethylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid?
The InChIKey is RSLRCURROFTBOY-CYYJNZCTSA-N. The full InChI is InChI=1S/C25H26N4O5S/c1-14-10-11-16(12-15(14)2)29-24(31)22(23(28-29)25(3,4)5)27-26-21-18-9-7-6-8-17(18)20(13-19(21)30)35(32,33)34/h6-13,28,30H,1-5H3,(H,32,33,34)/b27-26+.
What are the key properties of 4-[[5-tert-butyl-2-(3,4-dimethylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid?
4-[[5-tert-butyl-2-(3,4-dimethylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid has a molecular weight of 494.57 g/mol, XLogP of 5.60, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-tert-butyl-2-(3,4-dimethylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-3-hydroxynaphthalene-1-sulfonic acid is sourced from PubChem (CID 135509739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).