About 3-(dimethylamino)propyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
3-(dimethylamino)propyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate (PubChem CID 66963940) has the molecular formula C28H29F3N4O2
and a molecular weight of 510.56 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate.
Molecular Properties
| Compound Name | 3-(dimethylamino)propyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate |
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| PubChem CID | 66963940 |
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| Molecular Formula | C28H29F3N4O2 |
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| Molecular Weight | 510.56 g/mol |
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| Exact Mass | 510.22 |
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| IUPAC Name | 3-(dimethylamino)propyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate |
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| SMILES | CN(C)CCCOC(=O)C(C)(Cc1ccccc1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12 |
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| InChI | InChI=1S/C28H29F3N4O2/c1-27(18-20-8-5-4-6-9-20,26(36)37-17-7-16-34(2)3)24-14-15-32-25-23(19-33-35(24)25)21-10-12-22(13-11-21)28(29,30)31/h4-6,8-15,19H,7,16-18H2,1-3H3 |
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| InChIKey | BQZNTCPVLKIHNI-UHFFFAOYSA-N |
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| XLogP | 5.41 |
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| TPSA | 59.73 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 510.56 |
| LogP ≤ 5 | 5.41 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-(dimethylamino)propyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
The IUPAC name of 3-(dimethylamino)propyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate (CID 66963940) is 3-(dimethylamino)propyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate.
What is the SMILES notation for 3-(dimethylamino)propyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
The canonical SMILES for 3-(dimethylamino)propyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate is CN(C)CCCOC(=O)C(C)(Cc1ccccc1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12.
What is the InChIKey of 3-(dimethylamino)propyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
The InChIKey is BQZNTCPVLKIHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O2/c1-27(18-20-8-5-4-6-9-20,26(36)37-17-7-16-34(2)3)24-14-15-32-25-23(19-33-35(24)25)21-10-12-22(13-11-21)28(29,30)31/h4-6,8-15,19H,7,16-18H2,1-3H3.
What are the key properties of 3-(dimethylamino)propyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
3-(dimethylamino)propyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate has a molecular weight of 510.56 g/mol, XLogP of 5.41, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate is sourced from PubChem (CID 66963940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).