About (E)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
(E)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide (PubChem CID 24660516) has the molecular formula C28H25N5O2S
and a molecular weight of 495.61 g/mol. Its IUPAC name is (E)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide.
Molecular Properties
| Compound Name | (E)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide |
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| PubChem CID | 24660516 |
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| Molecular Formula | C28H25N5O2S |
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| Molecular Weight | 495.61 g/mol |
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| Exact Mass | 495.17 |
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| IUPAC Name | (E)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide |
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| SMILES | COc1ccccc1C(NC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1nccn1C |
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| InChI | InChI=1S/C28H25N5O2S/c1-32-17-16-29-28(32)27(22-11-6-7-12-23(22)35-2)30-25(34)15-14-20-19-33(21-9-4-3-5-10-21)31-26(20)24-13-8-18-36-24/h3-19,27H,1-2H3,(H,30,34)/b15-14+ |
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| InChIKey | IWLNJSCKKHDBGC-CCEZHUSRSA-N |
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| XLogP | 5.26 |
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| TPSA | 73.97 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 495.61 |
| LogP ≤ 5 | 5.26 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide (CID 24660516) is (E)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide is COc1ccccc1C(NC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1nccn1C.
What is the InChIKey of (E)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
The InChIKey is IWLNJSCKKHDBGC-CCEZHUSRSA-N. The full InChI is InChI=1S/C28H25N5O2S/c1-32-17-16-29-28(32)27(22-11-6-7-12-23(22)35-2)30-25(34)15-14-20-19-33(21-9-4-3-5-10-21)31-26(20)24-13-8-18-36-24/h3-19,27H,1-2H3,(H,30,34)/b15-14+.
What are the key properties of (E)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
(E)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide has a molecular weight of 495.61 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 24660516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).