About (4E)-4-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one
(4E)-4-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one (PubChem CID 135723948) has the molecular formula C21H26N6O
and a molecular weight of 378.48 g/mol. Its IUPAC name is (4E)-4-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one.
Molecular Properties
| Compound Name | (4E)-4-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one |
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| PubChem CID | 135723948 |
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| Molecular Formula | C21H26N6O |
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| Molecular Weight | 378.48 g/mol |
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| Exact Mass | 378.22 |
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| IUPAC Name | (4E)-4-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one |
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| SMILES | Cc1[nH]c(/C=C2/C(=O)NN=C2c2ccnnc2)c(C(C)C)c1CCNC1CC1 |
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| InChI | InChI=1S/C21H26N6O/c1-12(2)19-16(7-8-22-15-4-5-15)13(3)25-18(19)10-17-20(26-27-21(17)28)14-6-9-23-24-11-14/h6,9-12,15,22,25H,4-5,7-8H2,1-3H3,(H,27,28)/b17-10+ |
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| InChIKey | HEBUDOFNOKZBNI-LICLKQGHSA-N |
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| XLogP | 2.45 |
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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 | 7 |
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| Heavy Atoms | 28 |
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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 | 378.48 |
| LogP ≤ 5 | 2.45 |
| 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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Analyze (4E)-4-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (4E)-4-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one?
The IUPAC name of (4E)-4-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one (CID 135723948) is (4E)-4-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one.
What is the SMILES notation for (4E)-4-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one?
The canonical SMILES for (4E)-4-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one is Cc1[nH]c(/C=C2/C(=O)NN=C2c2ccnnc2)c(C(C)C)c1CCNC1CC1.
What is the InChIKey of (4E)-4-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one?
The InChIKey is HEBUDOFNOKZBNI-LICLKQGHSA-N. The full InChI is InChI=1S/C21H26N6O/c1-12(2)19-16(7-8-22-15-4-5-15)13(3)25-18(19)10-17-20(26-27-21(17)28)14-6-9-23-24-11-14/h6,9-12,15,22,25H,4-5,7-8H2,1-3H3,(H,27,28)/b17-10+.
What are the key properties of (4E)-4-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one?
(4E)-4-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one has a molecular weight of 378.48 g/mol, XLogP of 2.45, 7 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]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one is sourced from PubChem (CID 135723948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).