About 5-amino-1-(1-but-2-ynoylpiperidin-4-yl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
5-amino-1-(1-but-2-ynoylpiperidin-4-yl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide (PubChem CID 129259124) has the molecular formula C24H24F3N7O2
and a molecular weight of 499.50 g/mol. Its IUPAC name is 5-amino-1-(1-but-2-ynoylpiperidin-4-yl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide.
Molecular Properties
| Compound Name | 5-amino-1-(1-but-2-ynoylpiperidin-4-yl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide |
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| PubChem CID | 129259124 |
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| Molecular Formula | C24H24F3N7O2 |
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| Molecular Weight | 499.50 g/mol |
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| Exact Mass | 499.19 |
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| IUPAC Name | 5-amino-1-(1-but-2-ynoylpiperidin-4-yl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide |
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| SMILES | CC#CC(=O)N1CCC(n2nc(-c3cnn(Cc4ccc(C(F)(F)F)cc4)c3)c(C(N)=O)c2N)CC1 |
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| InChI | InChI=1S/C24H24F3N7O2/c1-2-3-19(35)32-10-8-18(9-11-32)34-22(28)20(23(29)36)21(31-34)16-12-30-33(14-16)13-15-4-6-17(7-5-15)24(25,26)27/h4-7,12,14,18H,8-11,13,28H2,1H3,(H2,29,36) |
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| InChIKey | POWJTNKFOBGKRJ-UHFFFAOYSA-N |
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| XLogP | 2.68 |
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| TPSA | 125.06 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 499.50 |
| LogP ≤ 5 | 2.68 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-amino-1-(1-but-2-ynoylpiperidin-4-yl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-(1-but-2-ynoylpiperidin-4-yl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide (CID 129259124) is 5-amino-1-(1-but-2-ynoylpiperidin-4-yl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(1-but-2-ynoylpiperidin-4-yl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(1-but-2-ynoylpiperidin-4-yl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide is CC#CC(=O)N1CCC(n2nc(-c3cnn(Cc4ccc(C(F)(F)F)cc4)c3)c(C(N)=O)c2N)CC1.
What is the InChIKey of 5-amino-1-(1-but-2-ynoylpiperidin-4-yl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide?
The InChIKey is POWJTNKFOBGKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N7O2/c1-2-3-19(35)32-10-8-18(9-11-32)34-22(28)20(23(29)36)21(31-34)16-12-30-33(14-16)13-15-4-6-17(7-5-15)24(25,26)27/h4-7,12,14,18H,8-11,13,28H2,1H3,(H2,29,36).
What are the key properties of 5-amino-1-(1-but-2-ynoylpiperidin-4-yl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide?
5-amino-1-(1-but-2-ynoylpiperidin-4-yl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide has a molecular weight of 499.50 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(1-but-2-ynoylpiperidin-4-yl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 129259124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).