About 2-[3-[4-(dimethylamino)phenyl]-5-hydroxyphenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one
2-[3-[4-(dimethylamino)phenyl]-5-hydroxyphenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 136934823) has the molecular formula C26H27N5O3
and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-[3-[4-(dimethylamino)phenyl]-5-hydroxyphenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one.
Molecular Properties
| Compound Name | 2-[3-[4-(dimethylamino)phenyl]-5-hydroxyphenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one |
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| PubChem CID | 136934823 |
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| Molecular Formula | C26H27N5O3 |
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| Molecular Weight | 457.53 g/mol |
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| Exact Mass | 457.21 |
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| IUPAC Name | 2-[3-[4-(dimethylamino)phenyl]-5-hydroxyphenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one |
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| SMILES | CCOc1ccccc1/N=N/c1c(C)[nH]n(-c2cc(O)cc(-c3ccc(N(C)C)cc3)c2)c1=O |
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| InChI | InChI=1S/C26H27N5O3/c1-5-34-24-9-7-6-8-23(24)27-28-25-17(2)29-31(26(25)33)21-14-19(15-22(32)16-21)18-10-12-20(13-11-18)30(3)4/h6-16,29,32H,5H2,1-4H3/b28-27+ |
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| InChIKey | XPDQPRODNSWKLS-BYYHNAKLSA-N |
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| XLogP | 5.73 |
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| TPSA | 95.21 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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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 | 457.53 |
| LogP ≤ 5 | 5.73 |
| H-Bond Donors ≤ 5 | 2 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-[4-(dimethylamino)phenyl]-5-hydroxyphenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-[3-[4-(dimethylamino)phenyl]-5-hydroxyphenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one (CID 136934823) is 2-[3-[4-(dimethylamino)phenyl]-5-hydroxyphenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-[3-[4-(dimethylamino)phenyl]-5-hydroxyphenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-[3-[4-(dimethylamino)phenyl]-5-hydroxyphenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one is CCOc1ccccc1/N=N/c1c(C)[nH]n(-c2cc(O)cc(-c3ccc(N(C)C)cc3)c2)c1=O.
What is the InChIKey of 2-[3-[4-(dimethylamino)phenyl]-5-hydroxyphenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is XPDQPRODNSWKLS-BYYHNAKLSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-5-34-24-9-7-6-8-23(24)27-28-25-17(2)29-31(26(25)33)21-14-19(15-22(32)16-21)18-10-12-20(13-11-18)30(3)4/h6-16,29,32H,5H2,1-4H3/b28-27+.
What are the key properties of 2-[3-[4-(dimethylamino)phenyl]-5-hydroxyphenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one?
2-[3-[4-(dimethylamino)phenyl]-5-hydroxyphenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 457.53 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(dimethylamino)phenyl]-5-hydroxyphenyl]-4-[(2-ethoxyphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 136934823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).