About [6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid
[6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid (PubChem CID 167422000) has the molecular formula C17H16BF3N8O2
and a molecular weight of 432.18 g/mol. Its IUPAC name is [6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid.
Molecular Properties
| Compound Name | [6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid |
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| PubChem CID | 167422000 |
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| Molecular Formula | C17H16BF3N8O2 |
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| Molecular Weight | 432.18 g/mol |
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| Exact Mass | 432.14 |
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| IUPAC Name | [6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid |
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| SMILES | Cn1nnc(F)c1-c1cnn(C(Cc2ccn(C(F)F)n2)c2ccc(B(O)O)cn2)c1 |
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| InChI | InChI=1S/C17H16BF3N8O2/c1-27-15(16(19)24-26-27)10-7-23-29(9-10)14(6-12-4-5-28(25-12)17(20)21)13-3-2-11(8-22-13)18(30)31/h2-5,7-9,14,17,30-31H,6H2,1H3 |
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| InChIKey | FOXBCHYGOMBFNU-UHFFFAOYSA-N |
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| XLogP | 0.32 |
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| TPSA | 119.70 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 31 |
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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 | 432.18 |
| LogP ≤ 5 | 0.32 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid?
The IUPAC name of [6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid (CID 167422000) is [6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid.
What is the SMILES notation for [6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid?
The canonical SMILES for [6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid is Cn1nnc(F)c1-c1cnn(C(Cc2ccn(C(F)F)n2)c2ccc(B(O)O)cn2)c1.
What is the InChIKey of [6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid?
The InChIKey is FOXBCHYGOMBFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BF3N8O2/c1-27-15(16(19)24-26-27)10-7-23-29(9-10)14(6-12-4-5-28(25-12)17(20)21)13-3-2-11(8-22-13)18(30)31/h2-5,7-9,14,17,30-31H,6H2,1H3.
What are the key properties of [6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid?
[6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid has a molecular weight of 432.18 g/mol, XLogP of 0.32, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(5-fluoro-3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-3-pyridinyl]boronic acid is sourced from PubChem (CID 167422000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).