About 3-hydroxy-4-[[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid
3-hydroxy-4-[[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid (PubChem CID 135484044) has the molecular formula C21H15F3N4O5S
and a molecular weight of 492.44 g/mol. Its IUPAC name is 3-hydroxy-4-[[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid.
Molecular Properties
| Compound Name | 3-hydroxy-4-[[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid |
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| PubChem CID | 135484044 |
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| Molecular Formula | C21H15F3N4O5S |
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| Molecular Weight | 492.44 g/mol |
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| Exact Mass | 492.07 |
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| IUPAC Name | 3-hydroxy-4-[[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid |
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| SMILES | Cc1[nH]n(-c2cccc(C(F)(F)F)c2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12 |
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| InChI | InChI=1S/C21H15F3N4O5S/c1-11-18(20(30)28(27-11)13-6-4-5-12(9-13)21(22,23)24)25-26-19-15-8-3-2-7-14(15)17(10-16(19)29)34(31,32)33/h2-10,27,29H,1H3,(H,31,32,33)/b26-25+ |
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| InChIKey | FFAVEPICBVBNIY-OCEACIFDSA-N |
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| XLogP | 5.01 |
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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 | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 492.44 |
| LogP ≤ 5 | 5.01 |
| 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 3-hydroxy-4-[[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid?
The IUPAC name of 3-hydroxy-4-[[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid (CID 135484044) is 3-hydroxy-4-[[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid.
What is the SMILES notation for 3-hydroxy-4-[[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid?
The canonical SMILES for 3-hydroxy-4-[[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid is Cc1[nH]n(-c2cccc(C(F)(F)F)c2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12.
What is the InChIKey of 3-hydroxy-4-[[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid?
The InChIKey is FFAVEPICBVBNIY-OCEACIFDSA-N. The full InChI is InChI=1S/C21H15F3N4O5S/c1-11-18(20(30)28(27-11)13-6-4-5-12(9-13)21(22,23)24)25-26-19-15-8-3-2-7-14(15)17(10-16(19)29)34(31,32)33/h2-10,27,29H,1H3,(H,31,32,33)/b26-25+.
What are the key properties of 3-hydroxy-4-[[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid?
3-hydroxy-4-[[5-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 492.44 g/mol, XLogP of 5.01, 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-3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 135484044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).