About 1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one
1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one (PubChem CID 159148799) has the molecular formula C24H20ClF3N4O2
and a molecular weight of 488.90 g/mol. Its IUPAC name is 1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one.
Molecular Properties
| Compound Name | 1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one |
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| PubChem CID | 159148799 |
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| Molecular Formula | C24H20ClF3N4O2 |
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| Molecular Weight | 488.90 g/mol |
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| Exact Mass | 488.12 |
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| IUPAC Name | 1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one |
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| SMILES | C[C@H](OCc1ccccc1)c1c(CC(=O)Cc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12 |
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| InChI | InChI=1S/C24H20ClF3N4O2/c1-15(34-14-16-5-3-2-4-6-16)23-18(13-30-22-12-21(25)31-32(22)23)11-19(33)9-17-7-8-29-20(10-17)24(26,27)28/h2-8,10,12-13,15H,9,11,14H2,1H3/t15-/m0/s1 |
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| InChIKey | GYTGBTJZIREKAV-HNNXBMFYSA-N |
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| XLogP | 5.43 |
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| TPSA | 69.38 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 488.90 |
| LogP ≤ 5 | 5.43 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one?
The IUPAC name of 1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one (CID 159148799) is 1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one.
What is the SMILES notation for 1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one?
The canonical SMILES for 1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one is C[C@H](OCc1ccccc1)c1c(CC(=O)Cc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12.
What is the InChIKey of 1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one?
The InChIKey is GYTGBTJZIREKAV-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O2/c1-15(34-14-16-5-3-2-4-6-16)23-18(13-30-22-12-21(25)31-32(22)23)11-19(33)9-17-7-8-29-20(10-17)24(26,27)28/h2-8,10,12-13,15H,9,11,14H2,1H3/t15-/m0/s1.
What are the key properties of 1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one?
1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one has a molecular weight of 488.90 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one is sourced from PubChem (CID 159148799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).