About (4E)-4-[[4-[2-(cyclopropylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one
(4E)-4-[[4-[2-(cyclopropylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one (PubChem CID 135724046) has the molecular formula C19H22N6O
and a molecular weight of 350.43 g/mol. Its IUPAC name is (4E)-4-[[4-[2-(cyclopropylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one.
Molecular Properties
| Compound Name | (4E)-4-[[4-[2-(cyclopropylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one |
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| PubChem CID | 135724046 |
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| Molecular Formula | C19H22N6O |
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| Molecular Weight | 350.43 g/mol |
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| Exact Mass | 350.19 |
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| IUPAC Name | (4E)-4-[[4-[2-(cyclopropylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one |
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| SMILES | Cc1[nH]c(/C=C2/C(=O)NN=C2c2ccncn2)c(C)c1CCNC1CC1 |
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| InChI | InChI=1S/C19H22N6O/c1-11-14(5-8-21-13-3-4-13)12(2)23-17(11)9-15-18(24-25-19(15)26)16-6-7-20-10-22-16/h6-7,9-10,13,21,23H,3-5,8H2,1-2H3,(H,25,26)/b15-9+ |
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| InChIKey | KRQIEJPRIZWLEM-OQLLNIDSSA-N |
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| XLogP | 1.63 |
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| TPSA | 95.06 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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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 | 350.43 |
| LogP ≤ 5 | 1.63 |
| 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-(cyclopropylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one?
The IUPAC name of (4E)-4-[[4-[2-(cyclopropylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one (CID 135724046) is (4E)-4-[[4-[2-(cyclopropylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one.
What is the SMILES notation for (4E)-4-[[4-[2-(cyclopropylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one?
The canonical SMILES for (4E)-4-[[4-[2-(cyclopropylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one is Cc1[nH]c(/C=C2/C(=O)NN=C2c2ccncn2)c(C)c1CCNC1CC1.
What is the InChIKey of (4E)-4-[[4-[2-(cyclopropylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one?
The InChIKey is KRQIEJPRIZWLEM-OQLLNIDSSA-N. The full InChI is InChI=1S/C19H22N6O/c1-11-14(5-8-21-13-3-4-13)12(2)23-17(11)9-15-18(24-25-19(15)26)16-6-7-20-10-22-16/h6-7,9-10,13,21,23H,3-5,8H2,1-2H3,(H,25,26)/b15-9+.
What are the key properties of (4E)-4-[[4-[2-(cyclopropylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one?
(4E)-4-[[4-[2-(cyclopropylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one has a molecular weight of 350.43 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[4-[2-(cyclopropylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one is sourced from PubChem (CID 135724046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).