About (1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
(1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate (PubChem CID 66964859) has the molecular formula C28H24F3N5O2
and a molecular weight of 519.53 g/mol. Its IUPAC name is (1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate.
Molecular Properties
| Compound Name | (1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate |
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| PubChem CID | 66964859 |
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| Molecular Formula | C28H24F3N5O2 |
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| Molecular Weight | 519.53 g/mol |
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| Exact Mass | 519.19 |
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| IUPAC Name | (1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate |
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| SMILES | Cn1cnc(COC(=O)C(C)(Cc2ccccc2)c2ccnc3c(-c4ccc(C(F)(F)F)cc4)cnn23)c1 |
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| InChI | InChI=1S/C28H24F3N5O2/c1-27(14-19-6-4-3-5-7-19,26(37)38-17-22-16-35(2)18-33-22)24-12-13-32-25-23(15-34-36(24)25)20-8-10-21(11-9-20)28(29,30)31/h3-13,15-16,18H,14,17H2,1-2H3 |
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| InChIKey | KLSCTXLLWSCELI-UHFFFAOYSA-N |
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| XLogP | 5.39 |
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| TPSA | 74.31 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 519.53 |
| LogP ≤ 5 | 5.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of (1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
The IUPAC name of (1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate (CID 66964859) is (1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate.
What is the SMILES notation for (1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
The canonical SMILES for (1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate is Cn1cnc(COC(=O)C(C)(Cc2ccccc2)c2ccnc3c(-c4ccc(C(F)(F)F)cc4)cnn23)c1.
What is the InChIKey of (1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
The InChIKey is KLSCTXLLWSCELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O2/c1-27(14-19-6-4-3-5-7-19,26(37)38-17-22-16-35(2)18-33-22)24-12-13-32-25-23(15-34-36(24)25)20-8-10-21(11-9-20)28(29,30)31/h3-13,15-16,18H,14,17H2,1-2H3.
What are the key properties of (1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
(1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate has a molecular weight of 519.53 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate is sourced from PubChem (CID 66964859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).