About 7-[2-[4-[(2,4-dimethylphenyl)diazenyl]-3,5-dimethylpyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
7-[2-[4-[(2,4-dimethylphenyl)diazenyl]-3,5-dimethylpyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one (PubChem CID 44513345) has the molecular formula C25H24N4O4
and a molecular weight of 444.49 g/mol. Its IUPAC name is 7-[2-[4-[(2,4-dimethylphenyl)diazenyl]-3,5-dimethylpyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one.
Molecular Properties
| Compound Name | 7-[2-[4-[(2,4-dimethylphenyl)diazenyl]-3,5-dimethylpyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one |
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| PubChem CID | 44513345 |
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| Molecular Formula | C25H24N4O4 |
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| Molecular Weight | 444.49 g/mol |
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| Exact Mass | 444.18 |
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| IUPAC Name | 7-[2-[4-[(2,4-dimethylphenyl)diazenyl]-3,5-dimethylpyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one |
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| SMILES | Cc1ccc(/N=N/c2c(C)nn(C(=O)COc3ccc4c(C)cc(=O)oc4c3)c2C)c(C)c1 |
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| InChI | InChI=1S/C25H24N4O4/c1-14-6-9-21(16(3)10-14)26-27-25-17(4)28-29(18(25)5)23(30)13-32-19-7-8-20-15(2)11-24(31)33-22(20)12-19/h6-12H,13H2,1-5H3/b27-26+ |
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| InChIKey | KOYHBDVTNVYCIC-CYYJNZCTSA-N |
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| XLogP | 5.67 |
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| TPSA | 99.05 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 444.49 |
| LogP ≤ 5 | 5.67 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7-[2-[4-[(2,4-dimethylphenyl)diazenyl]-3,5-dimethylpyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[2-[4-[(2,4-dimethylphenyl)diazenyl]-3,5-dimethylpyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one (CID 44513345) is 7-[2-[4-[(2,4-dimethylphenyl)diazenyl]-3,5-dimethylpyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[2-[4-[(2,4-dimethylphenyl)diazenyl]-3,5-dimethylpyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[2-[4-[(2,4-dimethylphenyl)diazenyl]-3,5-dimethylpyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one is Cc1ccc(/N=N/c2c(C)nn(C(=O)COc3ccc4c(C)cc(=O)oc4c3)c2C)c(C)c1.
What is the InChIKey of 7-[2-[4-[(2,4-dimethylphenyl)diazenyl]-3,5-dimethylpyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one?
The InChIKey is KOYHBDVTNVYCIC-CYYJNZCTSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-14-6-9-21(16(3)10-14)26-27-25-17(4)28-29(18(25)5)23(30)13-32-19-7-8-20-15(2)11-24(31)33-22(20)12-19/h6-12H,13H2,1-5H3/b27-26+.
What are the key properties of 7-[2-[4-[(2,4-dimethylphenyl)diazenyl]-3,5-dimethylpyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one?
7-[2-[4-[(2,4-dimethylphenyl)diazenyl]-3,5-dimethylpyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one has a molecular weight of 444.49 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-[(2,4-dimethylphenyl)diazenyl]-3,5-dimethylpyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one is sourced from PubChem (CID 44513345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).