About [5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone
[5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone (PubChem CID 138691244) has the molecular formula C24H21F3N6O2
and a molecular weight of 482.47 g/mol. Its IUPAC name is [5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone.
Molecular Properties
| Compound Name | [5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone |
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| PubChem CID | 138691244 |
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| Molecular Formula | C24H21F3N6O2 |
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| Molecular Weight | 482.47 g/mol |
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| Exact Mass | 482.17 |
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| IUPAC Name | [5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone |
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| SMILES | Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@H]2c2cc(-c3ccccc3OC(F)(F)F)n[nH]2)c1 |
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| InChI | InChI=1S/C24H21F3N6O2/c1-15-8-9-20(33-28-10-11-29-33)17(13-15)23(34)32-12-4-6-21(32)19-14-18(30-31-19)16-5-2-3-7-22(16)35-24(25,26)27/h2-3,5,7-11,13-14,21H,4,6,12H2,1H3,(H,30,31)/t21-/m0/s1 |
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| InChIKey | GJMJVTNZOWINCY-NRFANRHFSA-N |
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| XLogP | 4.84 |
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| TPSA | 88.93 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 482.47 |
| LogP ≤ 5 | 4.84 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of [5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone (CID 138691244) is [5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@H]2c2cc(-c3ccccc3OC(F)(F)F)n[nH]2)c1.
What is the InChIKey of [5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone?
The InChIKey is GJMJVTNZOWINCY-NRFANRHFSA-N. The full InChI is InChI=1S/C24H21F3N6O2/c1-15-8-9-20(33-28-10-11-29-33)17(13-15)23(34)32-12-4-6-21(32)19-14-18(30-31-19)16-5-2-3-7-22(16)35-24(25,26)27/h2-3,5,7-11,13-14,21H,4,6,12H2,1H3,(H,30,31)/t21-/m0/s1.
What are the key properties of [5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone?
[5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone has a molecular weight of 482.47 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 138691244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).