About [4-[3-[1-(4-chloro-2-methylphenyl)ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone
[4-[3-[1-(4-chloro-2-methylphenyl)ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone (PubChem CID 78120978) has the molecular formula C25H31ClN6O2
and a molecular weight of 483.02 g/mol. Its IUPAC name is [4-[3-[1-(4-chloro-2-methylphenyl)ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone.
Molecular Properties
| Compound Name | [4-[3-[1-(4-chloro-2-methylphenyl)ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone |
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| PubChem CID | 78120978 |
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| Molecular Formula | C25H31ClN6O2 |
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| Molecular Weight | 483.02 g/mol |
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| Exact Mass | 482.22 |
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| IUPAC Name | [4-[3-[1-(4-chloro-2-methylphenyl)ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone |
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| SMILES | Cc1cc(Cl)ccc1C(C)n1nnc2ccc(N3CCN(C(=O)C4CCCN4)C(CO)C3)cc21 |
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| InChI | InChI=1S/C25H31ClN6O2/c1-16-12-18(26)5-7-21(16)17(2)32-24-13-19(6-8-22(24)28-29-32)30-10-11-31(20(14-30)15-33)25(34)23-4-3-9-27-23/h5-8,12-13,17,20,23,27,33H,3-4,9-11,14-15H2,1-2H3 |
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| InChIKey | CPGVEUDIICITAF-UHFFFAOYSA-N |
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| XLogP | 2.76 |
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| TPSA | 86.52 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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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 | 483.02 |
| LogP ≤ 5 | 2.76 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [4-[3-[1-(4-chloro-2-methylphenyl)ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone?
The IUPAC name of [4-[3-[1-(4-chloro-2-methylphenyl)ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone (CID 78120978) is [4-[3-[1-(4-chloro-2-methylphenyl)ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone.
What is the SMILES notation for [4-[3-[1-(4-chloro-2-methylphenyl)ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone?
The canonical SMILES for [4-[3-[1-(4-chloro-2-methylphenyl)ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone is Cc1cc(Cl)ccc1C(C)n1nnc2ccc(N3CCN(C(=O)C4CCCN4)C(CO)C3)cc21.
What is the InChIKey of [4-[3-[1-(4-chloro-2-methylphenyl)ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone?
The InChIKey is CPGVEUDIICITAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O2/c1-16-12-18(26)5-7-21(16)17(2)32-24-13-19(6-8-22(24)28-29-32)30-10-11-31(20(14-30)15-33)25(34)23-4-3-9-27-23/h5-8,12-13,17,20,23,27,33H,3-4,9-11,14-15H2,1-2H3.
What are the key properties of [4-[3-[1-(4-chloro-2-methylphenyl)ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone?
[4-[3-[1-(4-chloro-2-methylphenyl)ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone has a molecular weight of 483.02 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[1-(4-chloro-2-methylphenyl)ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone is sourced from PubChem (CID 78120978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).