About [5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-(pyridin-4-ylmethylamino)pentyl]boronic acid
[5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-(pyridin-4-ylmethylamino)pentyl]boronic acid (PubChem CID 170795447) has the molecular formula C21H27BClN7O3
and a molecular weight of 471.76 g/mol. Its IUPAC name is [5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-(pyridin-4-ylmethylamino)pentyl]boronic acid.
Molecular Properties
| Compound Name | [5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-(pyridin-4-ylmethylamino)pentyl]boronic acid |
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| PubChem CID | 170795447 |
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| Molecular Formula | C21H27BClN7O3 |
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| Molecular Weight | 471.76 g/mol |
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| Exact Mass | 471.20 |
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| IUPAC Name | [5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-(pyridin-4-ylmethylamino)pentyl]boronic acid |
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| SMILES | O=C(Cn1nnnc1C(CCCCB(O)O)NCc1ccncc1)NCc1ccc(Cl)cc1 |
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| InChI | InChI=1S/C21H27BClN7O3/c23-18-6-4-16(5-7-18)14-26-20(31)15-30-21(27-28-29-30)19(3-1-2-10-22(32)33)25-13-17-8-11-24-12-9-17/h4-9,11-12,19,25,32-33H,1-3,10,13-15H2,(H,26,31) |
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| InChIKey | YSPGRZPYKLFZDK-UHFFFAOYSA-N |
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| XLogP | 1.51 |
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| TPSA | 138.08 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 33 |
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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 | 471.76 |
| LogP ≤ 5 | 1.51 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-(pyridin-4-ylmethylamino)pentyl]boronic acid?
The IUPAC name of [5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-(pyridin-4-ylmethylamino)pentyl]boronic acid (CID 170795447) is [5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-(pyridin-4-ylmethylamino)pentyl]boronic acid.
What is the SMILES notation for [5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-(pyridin-4-ylmethylamino)pentyl]boronic acid?
The canonical SMILES for [5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-(pyridin-4-ylmethylamino)pentyl]boronic acid is O=C(Cn1nnnc1C(CCCCB(O)O)NCc1ccncc1)NCc1ccc(Cl)cc1.
What is the InChIKey of [5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-(pyridin-4-ylmethylamino)pentyl]boronic acid?
The InChIKey is YSPGRZPYKLFZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BClN7O3/c23-18-6-4-16(5-7-18)14-26-20(31)15-30-21(27-28-29-30)19(3-1-2-10-22(32)33)25-13-17-8-11-24-12-9-17/h4-9,11-12,19,25,32-33H,1-3,10,13-15H2,(H,26,31).
What are the key properties of [5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-(pyridin-4-ylmethylamino)pentyl]boronic acid?
[5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-(pyridin-4-ylmethylamino)pentyl]boronic acid has a molecular weight of 471.76 g/mol, XLogP of 1.51, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]-5-(pyridin-4-ylmethylamino)pentyl]boronic acid is sourced from PubChem (CID 170795447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).