About 1-[4-[4-methyl-5-(5-methyl-1H-indazol-4-yl)-2-(2-phenylethanimidoyl)benzenecarboximidoyl]piperazin-1-yl]prop-2-en-1-one
1-[4-[4-methyl-5-(5-methyl-1H-indazol-4-yl)-2-(2-phenylethanimidoyl)benzenecarboximidoyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 167076176) has the molecular formula C31H32N6O
and a molecular weight of 504.64 g/mol. Its IUPAC name is 1-[4-[4-methyl-5-(5-methyl-1H-indazol-4-yl)-2-(2-phenylethanimidoyl)benzenecarboximidoyl]piperazin-1-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | 1-[4-[4-methyl-5-(5-methyl-1H-indazol-4-yl)-2-(2-phenylethanimidoyl)benzenecarboximidoyl]piperazin-1-yl]prop-2-en-1-one |
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| PubChem CID | 167076176 |
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| Molecular Formula | C31H32N6O |
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| Molecular Weight | 504.64 g/mol |
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| Exact Mass | 504.26 |
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| IUPAC Name | 1-[4-[4-methyl-5-(5-methyl-1H-indazol-4-yl)-2-(2-phenylethanimidoyl)benzenecarboximidoyl]piperazin-1-yl]prop-2-en-1-one |
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| SMILES | [H]/N=C(/c1cc(-c2c(C)ccc3[nH]ncc23)c(C)cc1/C(Cc1ccccc1)=N/[H])N1CCN(C(=O)C=C)CC1 |
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| InChI | InChI=1S/C31H32N6O/c1-4-29(38)36-12-14-37(15-13-36)31(33)25-18-23(30-20(2)10-11-28-26(30)19-34-35-28)21(3)16-24(25)27(32)17-22-8-6-5-7-9-22/h4-11,16,18-19,32-33H,1,12-15,17H2,2-3H3,(H,34,35)/b32-27+,33-31- |
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| InChIKey | RSCJSCNLTFQOTL-HBMKIDKOSA-N |
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| XLogP | 5.11 |
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| TPSA | 99.93 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 504.64 |
| LogP ≤ 5 | 5.11 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[4-methyl-5-(5-methyl-1H-indazol-4-yl)-2-(2-phenylethanimidoyl)benzenecarboximidoyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-methyl-5-(5-methyl-1H-indazol-4-yl)-2-(2-phenylethanimidoyl)benzenecarboximidoyl]piperazin-1-yl]prop-2-en-1-one (CID 167076176) is 1-[4-[4-methyl-5-(5-methyl-1H-indazol-4-yl)-2-(2-phenylethanimidoyl)benzenecarboximidoyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-methyl-5-(5-methyl-1H-indazol-4-yl)-2-(2-phenylethanimidoyl)benzenecarboximidoyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-methyl-5-(5-methyl-1H-indazol-4-yl)-2-(2-phenylethanimidoyl)benzenecarboximidoyl]piperazin-1-yl]prop-2-en-1-one is [H]/N=C(/c1cc(-c2c(C)ccc3[nH]ncc23)c(C)cc1/C(Cc1ccccc1)=N/[H])N1CCN(C(=O)C=C)CC1.
What is the InChIKey of 1-[4-[4-methyl-5-(5-methyl-1H-indazol-4-yl)-2-(2-phenylethanimidoyl)benzenecarboximidoyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is RSCJSCNLTFQOTL-HBMKIDKOSA-N. The full InChI is InChI=1S/C31H32N6O/c1-4-29(38)36-12-14-37(15-13-36)31(33)25-18-23(30-20(2)10-11-28-26(30)19-34-35-28)21(3)16-24(25)27(32)17-22-8-6-5-7-9-22/h4-11,16,18-19,32-33H,1,12-15,17H2,2-3H3,(H,34,35)/b32-27+,33-31-.
What are the key properties of 1-[4-[4-methyl-5-(5-methyl-1H-indazol-4-yl)-2-(2-phenylethanimidoyl)benzenecarboximidoyl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[4-methyl-5-(5-methyl-1H-indazol-4-yl)-2-(2-phenylethanimidoyl)benzenecarboximidoyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 504.64 g/mol, XLogP of 5.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-methyl-5-(5-methyl-1H-indazol-4-yl)-2-(2-phenylethanimidoyl)benzenecarboximidoyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167076176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).