About 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]-N'-hydroxyethanimidamide
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]-N'-hydroxyethanimidamide (PubChem CID 46226233) has the molecular formula C27H25Cl2N7O2
and a molecular weight of 550.45 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]-N'-hydroxyethanimidamide.
Molecular Properties
| Compound Name | 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]-N'-hydroxyethanimidamide |
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| PubChem CID | 46226233 |
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| Molecular Formula | C27H25Cl2N7O2 |
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| Molecular Weight | 550.45 g/mol |
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| Exact Mass | 549.14 |
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| IUPAC Name | 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]-N'-hydroxyethanimidamide |
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| SMILES | N/C(Cc1c(C(=O)N2CCC(c3ncccn3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1)=N\O |
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| InChI | InChI=1S/C27H25Cl2N7O2/c28-19-8-6-17(7-9-19)25-20(16-23(30)34-38)24(33-36(25)22-5-2-1-4-21(22)29)27(37)35-14-10-18(11-15-35)26-31-12-3-13-32-26/h1-9,12-13,18,38H,10-11,14-16H2,(H2,30,34) |
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| InChIKey | VNFWCKINCFNIHP-UHFFFAOYSA-N |
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| XLogP | 4.94 |
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| TPSA | 122.52 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 550.45 |
| LogP ≤ 5 | 4.94 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]-N'-hydroxyethanimidamide (CID 46226233) is 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]-N'-hydroxyethanimidamide is N/C(Cc1c(C(=O)N2CCC(c3ncccn3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1)=N\O.
What is the InChIKey of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]-N'-hydroxyethanimidamide?
The InChIKey is VNFWCKINCFNIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N7O2/c28-19-8-6-17(7-9-19)25-20(16-23(30)34-38)24(33-36(25)22-5-2-1-4-21(22)29)27(37)35-14-10-18(11-15-35)26-31-12-3-13-32-26/h1-9,12-13,18,38H,10-11,14-16H2,(H2,30,34).
What are the key properties of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]-N'-hydroxyethanimidamide?
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]-N'-hydroxyethanimidamide has a molecular weight of 550.45 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]-N'-hydroxyethanimidamide is sourced from PubChem (CID 46226233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).