About (4E)-4-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
(4E)-4-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one (PubChem CID 135724060) has the molecular formula C16H15F3N6O
and a molecular weight of 364.33 g/mol. Its IUPAC name is (4E)-4-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one.
Molecular Properties
| Compound Name | (4E)-4-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one |
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| PubChem CID | 135724060 |
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| Molecular Formula | C16H15F3N6O |
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| Molecular Weight | 364.33 g/mol |
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| Exact Mass | 364.13 |
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| IUPAC Name | (4E)-4-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one |
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| SMILES | Cc1[nH]c(/C=C2/C(=O)NN=C2c2cnccn2)c(C(F)(F)F)c1CCN |
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| InChI | InChI=1S/C16H15F3N6O/c1-8-9(2-3-20)13(16(17,18)19)11(23-8)6-10-14(24-25-15(10)26)12-7-21-4-5-22-12/h4-7,23H,2-3,20H2,1H3,(H,25,26)/b10-6+ |
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| InChIKey | YMGWRYQEJWNCIS-UXBLZVDNSA-N |
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| XLogP | 1.55 |
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| TPSA | 109.05 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 26 |
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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 | 364.33 |
| LogP ≤ 5 | 1.55 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4E)-4-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The IUPAC name of (4E)-4-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one (CID 135724060) is (4E)-4-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one.
What is the SMILES notation for (4E)-4-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The canonical SMILES for (4E)-4-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one is Cc1[nH]c(/C=C2/C(=O)NN=C2c2cnccn2)c(C(F)(F)F)c1CCN.
What is the InChIKey of (4E)-4-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The InChIKey is YMGWRYQEJWNCIS-UXBLZVDNSA-N. The full InChI is InChI=1S/C16H15F3N6O/c1-8-9(2-3-20)13(16(17,18)19)11(23-8)6-10-14(24-25-15(10)26)12-7-21-4-5-22-12/h4-7,23H,2-3,20H2,1H3,(H,25,26)/b10-6+.
What are the key properties of (4E)-4-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
(4E)-4-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one has a molecular weight of 364.33 g/mol, XLogP of 1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[4-(2-aminoethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one is sourced from PubChem (CID 135724060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).