About [(3R)-4-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-phenylmethanone
[(3R)-4-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-phenylmethanone (PubChem CID 25105888) has the molecular formula C27H24F3N5O3
and a molecular weight of 523.52 g/mol. Its IUPAC name is [(3R)-4-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-phenylmethanone.
Molecular Properties
| Compound Name | [(3R)-4-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-phenylmethanone |
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| PubChem CID | 25105888 |
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| Molecular Formula | C27H24F3N5O3 |
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| Molecular Weight | 523.52 g/mol |
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| Exact Mass | 523.18 |
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| IUPAC Name | [(3R)-4-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-phenylmethanone |
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| SMILES | COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN(C(=O)c5ccccc5)C[C@H]4C)c3n2)cc1 |
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| InChI | InChI=1S/C27H24F3N5O3/c1-17-16-33(25(36)19-6-4-3-5-7-19)12-13-34(17)26(37)21-15-31-35-23(27(28,29)30)14-22(32-24(21)35)18-8-10-20(38-2)11-9-18/h3-11,14-15,17H,12-13,16H2,1-2H3/t17-/m1/s1 |
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| InChIKey | UHWGRYAJMGMZCG-QGZVFWFLSA-N |
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| XLogP | 4.41 |
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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 | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 523.52 |
| LogP ≤ 5 | 4.41 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [(3R)-4-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-phenylmethanone?
The IUPAC name of [(3R)-4-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-phenylmethanone (CID 25105888) is [(3R)-4-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3R)-4-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-phenylmethanone?
The canonical SMILES for [(3R)-4-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-phenylmethanone is COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN(C(=O)c5ccccc5)C[C@H]4C)c3n2)cc1.
What is the InChIKey of [(3R)-4-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-phenylmethanone?
The InChIKey is UHWGRYAJMGMZCG-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H24F3N5O3/c1-17-16-33(25(36)19-6-4-3-5-7-19)12-13-34(17)26(37)21-15-31-35-23(27(28,29)30)14-22(32-24(21)35)18-8-10-20(38-2)11-9-18/h3-11,14-15,17H,12-13,16H2,1-2H3/t17-/m1/s1.
What are the key properties of [(3R)-4-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-phenylmethanone?
[(3R)-4-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-phenylmethanone has a molecular weight of 523.52 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 25105888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).