About (3E,5E)-3,5-bis[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-methylpiperidin-4-one
(3E,5E)-3,5-bis[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-methylpiperidin-4-one (PubChem CID 155527545) has the molecular formula C40H35N5O3
and a molecular weight of 633.75 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-methylpiperidin-4-one.
Molecular Properties
| Compound Name | (3E,5E)-3,5-bis[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-methylpiperidin-4-one |
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| PubChem CID | 155527545 |
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| Molecular Formula | C40H35N5O3 |
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| Molecular Weight | 633.75 g/mol |
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| Exact Mass | 633.27 |
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| IUPAC Name | (3E,5E)-3,5-bis[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-methylpiperidin-4-one |
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| SMILES | COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\CN(C)C/C(=C\c3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)C2=O)cc1 |
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| InChI | InChI=1S/C40H35N5O3/c1-43-24-32(22-30-26-44(34-10-6-4-7-11-34)41-38(30)28-14-18-36(47-2)19-15-28)40(46)33(25-43)23-31-27-45(35-12-8-5-9-13-35)42-39(31)29-16-20-37(48-3)21-17-29/h4-23,26-27H,24-25H2,1-3H3/b32-22+,33-23+ |
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| InChIKey | VJNHJHFKBLFPCY-VDTYKYKFSA-N |
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| XLogP | 7.39 |
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| TPSA | 74.41 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 633.75 |
| LogP ≤ 5 | 7.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3E,5E)-3,5-bis[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-methylpiperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-methylpiperidin-4-one (CID 155527545) is (3E,5E)-3,5-bis[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-methylpiperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-methylpiperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-methylpiperidin-4-one is COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\CN(C)C/C(=C\c3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)C2=O)cc1.
What is the InChIKey of (3E,5E)-3,5-bis[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-methylpiperidin-4-one?
The InChIKey is VJNHJHFKBLFPCY-VDTYKYKFSA-N. The full InChI is InChI=1S/C40H35N5O3/c1-43-24-32(22-30-26-44(34-10-6-4-7-11-34)41-38(30)28-14-18-36(47-2)19-15-28)40(46)33(25-43)23-31-27-45(35-12-8-5-9-13-35)42-39(31)29-16-20-37(48-3)21-17-29/h4-23,26-27H,24-25H2,1-3H3/b32-22+,33-23+.
What are the key properties of (3E,5E)-3,5-bis[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-methylpiperidin-4-one?
(3E,5E)-3,5-bis[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-methylpiperidin-4-one has a molecular weight of 633.75 g/mol, XLogP of 7.39, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-methylpiperidin-4-one is sourced from PubChem (CID 155527545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).