About [4-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-phenylmethanone
[4-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-phenylmethanone (PubChem CID 25105904) has the molecular formula C26H22F3N5O3
and a molecular weight of 509.49 g/mol. Its IUPAC name is [4-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-phenylmethanone.
Molecular Properties
| Compound Name | [4-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-phenylmethanone |
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| PubChem CID | 25105904 |
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| Molecular Formula | C26H22F3N5O3 |
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| Molecular Weight | 509.49 g/mol |
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| Exact Mass | 509.17 |
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| IUPAC Name | [4-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-phenylmethanone |
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| SMILES | COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN(C(=O)c5ccccc5)CC4)c3n2)cc1 |
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| InChI | InChI=1S/C26H22F3N5O3/c1-37-19-9-7-17(8-10-19)21-15-22(26(27,28)29)34-23(31-21)20(16-30-34)25(36)33-13-11-32(12-14-33)24(35)18-5-3-2-4-6-18/h2-10,15-16H,11-14H2,1H3 |
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| InChIKey | NOEZJYDRZYQPFZ-UHFFFAOYSA-N |
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| XLogP | 4.02 |
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| TPSA | 80.04 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 509.49 |
| LogP ≤ 5 | 4.02 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [4-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-phenylmethanone (CID 25105904) is [4-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-phenylmethanone is COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN(C(=O)c5ccccc5)CC4)c3n2)cc1.
What is the InChIKey of [4-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-phenylmethanone?
The InChIKey is NOEZJYDRZYQPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O3/c1-37-19-9-7-17(8-10-19)21-15-22(26(27,28)29)34-23(31-21)20(16-30-34)25(36)33-13-11-32(12-14-33)24(35)18-5-3-2-4-6-18/h2-10,15-16H,11-14H2,1H3.
What are the key properties of [4-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-phenylmethanone?
[4-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-phenylmethanone has a molecular weight of 509.49 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 25105904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).