About 5-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;prop-2-enal
5-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;prop-2-enal (PubChem CID 144571714) has the molecular formula C21H23F4N5O2
and a molecular weight of 453.44 g/mol. Its IUPAC name is 5-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;prop-2-enal.
Molecular Properties
| Compound Name | 5-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;prop-2-enal |
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| PubChem CID | 144571714 |
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| Molecular Formula | C21H23F4N5O2 |
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| Molecular Weight | 453.44 g/mol |
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| Exact Mass | 453.18 |
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| IUPAC Name | 5-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;prop-2-enal |
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| SMILES | C=CC=O.CN1CC2(CC(n3nc(-c4ccc(F)c(C(F)(F)F)c4)c(C(N)=O)c3N)C2)C1 |
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| InChI | InChI=1S/C18H19F4N5O.C3H4O/c1-26-7-17(8-26)5-10(6-17)27-15(23)13(16(24)28)14(25-27)9-2-3-12(19)11(4-9)18(20,21)22;1-2-3-4/h2-4,10H,5-8,23H2,1H3,(H2,24,28);2-3H,1H2 |
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| InChIKey | PZOYAOFFHWFRHR-UHFFFAOYSA-N |
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| XLogP | 3.03 |
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| TPSA | 107.24 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 32 |
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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 | 453.44 |
| LogP ≤ 5 | 3.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;prop-2-enal?
The IUPAC name of 5-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;prop-2-enal (CID 144571714) is 5-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;prop-2-enal.
What is the SMILES notation for 5-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;prop-2-enal?
The canonical SMILES for 5-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;prop-2-enal is C=CC=O.CN1CC2(CC(n3nc(-c4ccc(F)c(C(F)(F)F)c4)c(C(N)=O)c3N)C2)C1.
What is the InChIKey of 5-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;prop-2-enal?
The InChIKey is PZOYAOFFHWFRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F4N5O.C3H4O/c1-26-7-17(8-26)5-10(6-17)27-15(23)13(16(24)28)14(25-27)9-2-3-12(19)11(4-9)18(20,21)22;1-2-3-4/h2-4,10H,5-8,23H2,1H3,(H2,24,28);2-3H,1H2.
What are the key properties of 5-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;prop-2-enal?
5-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;prop-2-enal has a molecular weight of 453.44 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazole-4-carboxamide;prop-2-enal is sourced from PubChem (CID 144571714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).