About 4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-ethoxyethenyl)-7-(1-methylpyrazol-4-yl)quinazoline
4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-ethoxyethenyl)-7-(1-methylpyrazol-4-yl)quinazoline (PubChem CID 169231897) has the molecular formula C27H24F2N6O
and a molecular weight of 486.53 g/mol. Its IUPAC name is 4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-ethoxyethenyl)-7-(1-methylpyrazol-4-yl)quinazoline.
Molecular Properties
| Compound Name | 4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-ethoxyethenyl)-7-(1-methylpyrazol-4-yl)quinazoline |
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| PubChem CID | 169231897 |
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| Molecular Formula | C27H24F2N6O |
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| Molecular Weight | 486.53 g/mol |
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| Exact Mass | 486.20 |
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| IUPAC Name | 4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-ethoxyethenyl)-7-(1-methylpyrazol-4-yl)quinazoline |
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| SMILES | C=C(OCC)c1cc2c(-c3cn(CC(F)F)nc3-c3ccccc3)ncnc2cc1-c1cnn(C)c1 |
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| InChI | InChI=1S/C27H24F2N6O/c1-4-36-17(2)20-10-22-24(11-21(20)19-12-32-34(3)13-19)30-16-31-27(22)23-14-35(15-25(28)29)33-26(23)18-8-6-5-7-9-18/h5-14,16,25H,2,4,15H2,1,3H3 |
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| InChIKey | OJIRKXUMOUTJNM-UHFFFAOYSA-N |
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| XLogP | 5.83 |
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| TPSA | 70.65 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 486.53 |
| LogP ≤ 5 | 5.83 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-ethoxyethenyl)-7-(1-methylpyrazol-4-yl)quinazoline?
The IUPAC name of 4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-ethoxyethenyl)-7-(1-methylpyrazol-4-yl)quinazoline (CID 169231897) is 4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-ethoxyethenyl)-7-(1-methylpyrazol-4-yl)quinazoline.
What is the SMILES notation for 4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-ethoxyethenyl)-7-(1-methylpyrazol-4-yl)quinazoline?
The canonical SMILES for 4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-ethoxyethenyl)-7-(1-methylpyrazol-4-yl)quinazoline is C=C(OCC)c1cc2c(-c3cn(CC(F)F)nc3-c3ccccc3)ncnc2cc1-c1cnn(C)c1.
What is the InChIKey of 4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-ethoxyethenyl)-7-(1-methylpyrazol-4-yl)quinazoline?
The InChIKey is OJIRKXUMOUTJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N6O/c1-4-36-17(2)20-10-22-24(11-21(20)19-12-32-34(3)13-19)30-16-31-27(22)23-14-35(15-25(28)29)33-26(23)18-8-6-5-7-9-18/h5-14,16,25H,2,4,15H2,1,3H3.
What are the key properties of 4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-ethoxyethenyl)-7-(1-methylpyrazol-4-yl)quinazoline?
4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-ethoxyethenyl)-7-(1-methylpyrazol-4-yl)quinazoline has a molecular weight of 486.53 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-ethoxyethenyl)-7-(1-methylpyrazol-4-yl)quinazoline is sourced from PubChem (CID 169231897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).