About 3-hydroxy-4-[[5-methyl-3-oxo-2-(4-phenylmethoxyphenyl)-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid
3-hydroxy-4-[[5-methyl-3-oxo-2-(4-phenylmethoxyphenyl)-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid (PubChem CID 135470453) has the molecular formula C27H22N4O6S
and a molecular weight of 530.56 g/mol. Its IUPAC name is 3-hydroxy-4-[[5-methyl-3-oxo-2-(4-phenylmethoxyphenyl)-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid.
Molecular Properties
| Compound Name | 3-hydroxy-4-[[5-methyl-3-oxo-2-(4-phenylmethoxyphenyl)-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid |
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| PubChem CID | 135470453 |
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| Molecular Formula | C27H22N4O6S |
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| Molecular Weight | 530.56 g/mol |
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| Exact Mass | 530.13 |
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| IUPAC Name | 3-hydroxy-4-[[5-methyl-3-oxo-2-(4-phenylmethoxyphenyl)-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid |
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| SMILES | Cc1[nH]n(-c2ccc(OCc3ccccc3)cc2)c(=O)c1/N=N/c1c(O)cc(S(=O)(=O)O)c2ccccc12 |
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| InChI | InChI=1S/C27H22N4O6S/c1-17-25(28-29-26-22-10-6-5-9-21(22)24(15-23(26)32)38(34,35)36)27(33)31(30-17)19-11-13-20(14-12-19)37-16-18-7-3-2-4-8-18/h2-15,30,32H,16H2,1H3,(H,34,35,36)/b29-28+ |
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| InChIKey | PXAADFPDTFPFQX-ZQHSETAFSA-N |
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| XLogP | 5.57 |
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| TPSA | 146.34 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 530.56 |
| LogP ≤ 5 | 5.57 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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-(4-phenylmethoxyphenyl)-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid?
The IUPAC name of 3-hydroxy-4-[[5-methyl-3-oxo-2-(4-phenylmethoxyphenyl)-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid (CID 135470453) is 3-hydroxy-4-[[5-methyl-3-oxo-2-(4-phenylmethoxyphenyl)-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid.
What is the SMILES notation for 3-hydroxy-4-[[5-methyl-3-oxo-2-(4-phenylmethoxyphenyl)-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid?
The canonical SMILES for 3-hydroxy-4-[[5-methyl-3-oxo-2-(4-phenylmethoxyphenyl)-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid is Cc1[nH]n(-c2ccc(OCc3ccccc3)cc2)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-(4-phenylmethoxyphenyl)-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid?
The InChIKey is PXAADFPDTFPFQX-ZQHSETAFSA-N. The full InChI is InChI=1S/C27H22N4O6S/c1-17-25(28-29-26-22-10-6-5-9-21(22)24(15-23(26)32)38(34,35)36)27(33)31(30-17)19-11-13-20(14-12-19)37-16-18-7-3-2-4-8-18/h2-15,30,32H,16H2,1H3,(H,34,35,36)/b29-28+.
What are the key properties of 3-hydroxy-4-[[5-methyl-3-oxo-2-(4-phenylmethoxyphenyl)-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid?
3-hydroxy-4-[[5-methyl-3-oxo-2-(4-phenylmethoxyphenyl)-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 530.56 g/mol, XLogP of 5.57, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[[5-methyl-3-oxo-2-(4-phenylmethoxyphenyl)-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 135470453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).