About [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(1S)-1-phenylethyl]piperazin-1-yl]methanone
[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(1S)-1-phenylethyl]piperazin-1-yl]methanone (PubChem CID 25106674) has the molecular formula C27H26F3N5O2
and a molecular weight of 509.53 g/mol. Its IUPAC name is [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(1S)-1-phenylethyl]piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(1S)-1-phenylethyl]piperazin-1-yl]methanone |
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| PubChem CID | 25106674 |
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| Molecular Formula | C27H26F3N5O2 |
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| Molecular Weight | 509.53 g/mol |
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| Exact Mass | 509.20 |
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| IUPAC Name | [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(1S)-1-phenylethyl]piperazin-1-yl]methanone |
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| SMILES | COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN([C@@H](C)c5ccccc5)CC4)c3n2)cc1 |
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| InChI | InChI=1S/C27H26F3N5O2/c1-18(19-6-4-3-5-7-19)33-12-14-34(15-13-33)26(36)22-17-31-35-24(27(28,29)30)16-23(32-25(22)35)20-8-10-21(37-2)11-9-20/h3-11,16-18H,12-15H2,1-2H3/t18-/m0/s1 |
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| InChIKey | QEAHILOXWMSTOC-SFHVURJKSA-N |
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| XLogP | 4.94 |
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| TPSA | 62.97 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 509.53 |
| LogP ≤ 5 | 4.94 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(1S)-1-phenylethyl]piperazin-1-yl]methanone?
The IUPAC name of [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(1S)-1-phenylethyl]piperazin-1-yl]methanone (CID 25106674) is [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(1S)-1-phenylethyl]piperazin-1-yl]methanone.
What is the SMILES notation for [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(1S)-1-phenylethyl]piperazin-1-yl]methanone?
The canonical SMILES for [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(1S)-1-phenylethyl]piperazin-1-yl]methanone is COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN([C@@H](C)c5ccccc5)CC4)c3n2)cc1.
What is the InChIKey of [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(1S)-1-phenylethyl]piperazin-1-yl]methanone?
The InChIKey is QEAHILOXWMSTOC-SFHVURJKSA-N. The full InChI is InChI=1S/C27H26F3N5O2/c1-18(19-6-4-3-5-7-19)33-12-14-34(15-13-33)26(36)22-17-31-35-24(27(28,29)30)16-23(32-25(22)35)20-8-10-21(37-2)11-9-20/h3-11,16-18H,12-15H2,1-2H3/t18-/m0/s1.
What are the key properties of [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(1S)-1-phenylethyl]piperazin-1-yl]methanone?
[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(1S)-1-phenylethyl]piperazin-1-yl]methanone has a molecular weight of 509.53 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(1S)-1-phenylethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 25106674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).