About 2-[4-[4-(2,2-difluoroethanimidoyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]naphthalene-1-carbonitrile
2-[4-[4-(2,2-difluoroethanimidoyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]naphthalene-1-carbonitrile (PubChem CID 166176071) has the molecular formula C25H16F2N6O
and a molecular weight of 454.44 g/mol. Its IUPAC name is 2-[4-[4-(2,2-difluoroethanimidoyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]naphthalene-1-carbonitrile.
Molecular Properties
| Compound Name | 2-[4-[4-(2,2-difluoroethanimidoyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]naphthalene-1-carbonitrile |
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| PubChem CID | 166176071 |
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| Molecular Formula | C25H16F2N6O |
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| Molecular Weight | 454.44 g/mol |
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| Exact Mass | 454.14 |
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| IUPAC Name | 2-[4-[4-(2,2-difluoroethanimidoyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]naphthalene-1-carbonitrile |
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| SMILES | [H]/N=C(/c1n[nH]c(=O)c2ccc(-c3cnn(C)c3-c3ccc4ccccc4c3C#N)cc12)C(F)F |
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| InChI | InChI=1S/C25H16F2N6O/c1-33-23(16-8-6-13-4-2-3-5-15(13)19(16)11-28)20(12-30-33)14-7-9-17-18(10-14)22(21(29)24(26)27)31-32-25(17)34/h2-10,12,24,29H,1H3,(H,32,34)/b29-21- |
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| InChIKey | BCBBOUIURUPOOX-ANYBSYGZSA-N |
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| XLogP | 4.65 |
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| TPSA | 111.21 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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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
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 454.44 |
| LogP ≤ 5 | 4.65 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[4-(2,2-difluoroethanimidoyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]naphthalene-1-carbonitrile?
The IUPAC name of 2-[4-[4-(2,2-difluoroethanimidoyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]naphthalene-1-carbonitrile (CID 166176071) is 2-[4-[4-(2,2-difluoroethanimidoyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 2-[4-[4-(2,2-difluoroethanimidoyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 2-[4-[4-(2,2-difluoroethanimidoyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]naphthalene-1-carbonitrile is [H]/N=C(/c1n[nH]c(=O)c2ccc(-c3cnn(C)c3-c3ccc4ccccc4c3C#N)cc12)C(F)F.
What is the InChIKey of 2-[4-[4-(2,2-difluoroethanimidoyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]naphthalene-1-carbonitrile?
The InChIKey is BCBBOUIURUPOOX-ANYBSYGZSA-N. The full InChI is InChI=1S/C25H16F2N6O/c1-33-23(16-8-6-13-4-2-3-5-15(13)19(16)11-28)20(12-30-33)14-7-9-17-18(10-14)22(21(29)24(26)27)31-32-25(17)34/h2-10,12,24,29H,1H3,(H,32,34)/b29-21-.
What are the key properties of 2-[4-[4-(2,2-difluoroethanimidoyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]naphthalene-1-carbonitrile?
2-[4-[4-(2,2-difluoroethanimidoyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]naphthalene-1-carbonitrile has a molecular weight of 454.44 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,2-difluoroethanimidoyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 166176071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).