About (E)-N-benzyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
(E)-N-benzyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 6068234) has the molecular formula C33H26FN5O4
and a molecular weight of 575.60 g/mol. Its IUPAC name is (E)-N-benzyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide.
Molecular Properties
| Compound Name | (E)-N-benzyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide |
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| PubChem CID | 6068234 |
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| Molecular Formula | C33H26FN5O4 |
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| Molecular Weight | 575.60 g/mol |
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| Exact Mass | 575.20 |
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| IUPAC Name | (E)-N-benzyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide |
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| SMILES | O=C(CN(Cc1ccccc1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1 |
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| InChI | InChI=1S/C33H26FN5O4/c34-27-14-18-28(19-15-27)38-31(21-30(36-38)26-9-5-2-6-10-26)35-32(40)23-37(22-25-7-3-1-4-8-25)33(41)20-13-24-11-16-29(17-12-24)39(42)43/h1-21H,22-23H2,(H,35,40)/b20-13+ |
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| InChIKey | OPDNXUDLQNHEEH-DEDYPNTBSA-N |
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| XLogP | 6.27 |
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| TPSA | 110.37 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 575.60 |
| LogP ≤ 5 | 6.27 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-N-benzyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-benzyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide (CID 6068234) is (E)-N-benzyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide is O=C(CN(Cc1ccccc1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1.
What is the InChIKey of (E)-N-benzyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is OPDNXUDLQNHEEH-DEDYPNTBSA-N. The full InChI is InChI=1S/C33H26FN5O4/c34-27-14-18-28(19-15-27)38-31(21-30(36-38)26-9-5-2-6-10-26)35-32(40)23-37(22-25-7-3-1-4-8-25)33(41)20-13-24-11-16-29(17-12-24)39(42)43/h1-21H,22-23H2,(H,35,40)/b20-13+.
What are the key properties of (E)-N-benzyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-benzyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 575.60 g/mol, XLogP of 6.27, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 6068234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).