About (3Z,5Z)-1-methyl-3,5-bis[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]piperidin-4-one
(3Z,5Z)-1-methyl-3,5-bis[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]piperidin-4-one (PubChem CID 2307227) has the molecular formula C36H31N5O3
and a molecular weight of 581.68 g/mol. Its IUPAC name is (3Z,5Z)-1-methyl-3,5-bis[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]piperidin-4-one.
Molecular Properties
| Compound Name | (3Z,5Z)-1-methyl-3,5-bis[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]piperidin-4-one |
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| PubChem CID | 2307227 |
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| Molecular Formula | C36H31N5O3 |
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| Molecular Weight | 581.68 g/mol |
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| Exact Mass | 581.24 |
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| IUPAC Name | (3Z,5Z)-1-methyl-3,5-bis[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]piperidin-4-one |
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| SMILES | Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/CN(C)C/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(C)o3)C2=O)o1 |
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| InChI | InChI=1S/C36H31N5O3/c1-24-14-16-32(43-24)34-26(22-40(37-34)30-10-6-4-7-11-30)18-28-20-39(3)21-29(36(28)42)19-27-23-41(31-12-8-5-9-13-31)38-35(27)33-17-15-25(2)44-33/h4-19,22-23H,20-21H2,1-3H3/b28-18-,29-19- |
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| InChIKey | RAVIUSBAZSUETA-IFEPHKIBSA-N |
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| XLogP | 7.18 |
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| TPSA | 82.23 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 581.68 |
| LogP ≤ 5 | 7.18 |
| 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 (3Z,5Z)-1-methyl-3,5-bis[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]piperidin-4-one?
The IUPAC name of (3Z,5Z)-1-methyl-3,5-bis[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]piperidin-4-one (CID 2307227) is (3Z,5Z)-1-methyl-3,5-bis[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]piperidin-4-one.
What is the SMILES notation for (3Z,5Z)-1-methyl-3,5-bis[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]piperidin-4-one?
The canonical SMILES for (3Z,5Z)-1-methyl-3,5-bis[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]piperidin-4-one is Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/CN(C)C/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(C)o3)C2=O)o1.
What is the InChIKey of (3Z,5Z)-1-methyl-3,5-bis[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]piperidin-4-one?
The InChIKey is RAVIUSBAZSUETA-IFEPHKIBSA-N. The full InChI is InChI=1S/C36H31N5O3/c1-24-14-16-32(43-24)34-26(22-40(37-34)30-10-6-4-7-11-30)18-28-20-39(3)21-29(36(28)42)19-27-23-41(31-12-8-5-9-13-31)38-35(27)33-17-15-25(2)44-33/h4-19,22-23H,20-21H2,1-3H3/b28-18-,29-19-.
What are the key properties of (3Z,5Z)-1-methyl-3,5-bis[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]piperidin-4-one?
(3Z,5Z)-1-methyl-3,5-bis[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]piperidin-4-one has a molecular weight of 581.68 g/mol, XLogP of 7.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-1-methyl-3,5-bis[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]piperidin-4-one is sourced from PubChem (CID 2307227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).