About diethyl 2-[[3-[2-(4-aminophenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-1H-pyrrole-3,4-dicarboxylate
diethyl 2-[[3-[2-(4-aminophenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-1H-pyrrole-3,4-dicarboxylate (PubChem CID 152762873) has the molecular formula C22H24N4O5
and a molecular weight of 424.46 g/mol. Its IUPAC name is diethyl 2-[[3-[2-(4-aminophenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-1H-pyrrole-3,4-dicarboxylate.
Molecular Properties
| Compound Name | diethyl 2-[[3-[2-(4-aminophenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-1H-pyrrole-3,4-dicarboxylate |
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| PubChem CID | 152762873 |
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| Molecular Formula | C22H24N4O5 |
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| Molecular Weight | 424.46 g/mol |
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| Exact Mass | 424.17 |
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| IUPAC Name | diethyl 2-[[3-[2-(4-aminophenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-1H-pyrrole-3,4-dicarboxylate |
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| SMILES | CCOC(=O)c1c[nH]c(C=C2C(=O)NN=C2CCc2ccc(N)cc2)c1C(=O)OCC |
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| InChI | InChI=1S/C22H24N4O5/c1-3-30-21(28)16-12-24-18(19(16)22(29)31-4-2)11-15-17(25-26-20(15)27)10-7-13-5-8-14(23)9-6-13/h5-6,8-9,11-12,24H,3-4,7,10,23H2,1-2H3,(H,26,27) |
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| InChIKey | QIYXPNXOELCGCZ-UHFFFAOYSA-N |
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| XLogP | 2.45 |
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| TPSA | 135.87 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 31 |
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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 | 424.46 |
| LogP ≤ 5 | 2.45 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of diethyl 2-[[3-[2-(4-aminophenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-1H-pyrrole-3,4-dicarboxylate?
The IUPAC name of diethyl 2-[[3-[2-(4-aminophenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-1H-pyrrole-3,4-dicarboxylate (CID 152762873) is diethyl 2-[[3-[2-(4-aminophenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-1H-pyrrole-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-[[3-[2-(4-aminophenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-1H-pyrrole-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-[[3-[2-(4-aminophenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-1H-pyrrole-3,4-dicarboxylate is CCOC(=O)c1c[nH]c(C=C2C(=O)NN=C2CCc2ccc(N)cc2)c1C(=O)OCC.
What is the InChIKey of diethyl 2-[[3-[2-(4-aminophenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-1H-pyrrole-3,4-dicarboxylate?
The InChIKey is QIYXPNXOELCGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-3-30-21(28)16-12-24-18(19(16)22(29)31-4-2)11-15-17(25-26-20(15)27)10-7-13-5-8-14(23)9-6-13/h5-6,8-9,11-12,24H,3-4,7,10,23H2,1-2H3,(H,26,27).
What are the key properties of diethyl 2-[[3-[2-(4-aminophenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-1H-pyrrole-3,4-dicarboxylate?
diethyl 2-[[3-[2-(4-aminophenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-1H-pyrrole-3,4-dicarboxylate has a molecular weight of 424.46 g/mol, XLogP of 2.45, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[3-[2-(4-aminophenyl)ethyl]-5-oxo-1H-pyrazol-4-ylidene]methyl]-1H-pyrrole-3,4-dicarboxylate is sourced from PubChem (CID 152762873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).