About 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]-N'-hydroxyethanimidamide
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]-N'-hydroxyethanimidamide (PubChem CID 46226158) has the molecular formula C29H26Cl2FN5O2
and a molecular weight of 566.46 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]-N'-hydroxyethanimidamide.
Molecular Properties
| Compound Name | 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]-N'-hydroxyethanimidamide |
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| PubChem CID | 46226158 |
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| Molecular Formula | C29H26Cl2FN5O2 |
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| Molecular Weight | 566.46 g/mol |
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| Exact Mass | 565.14 |
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| IUPAC Name | 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]-N'-hydroxyethanimidamide |
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| SMILES | N/C(Cc1c(C(=O)N2CCC(c3ccccc3F)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1)=N\O |
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| InChI | InChI=1S/C29H26Cl2FN5O2/c30-20-11-9-19(10-12-20)28-22(17-26(33)35-39)27(34-37(28)25-8-4-2-6-23(25)31)29(38)36-15-13-18(14-16-36)21-5-1-3-7-24(21)32/h1-12,18,39H,13-17H2,(H2,33,35) |
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| InChIKey | DQLYQHCXTGRRAD-UHFFFAOYSA-N |
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| XLogP | 6.29 |
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| TPSA | 96.74 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 566.46 |
| LogP ≤ 5 | 6.29 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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-(2-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]-N'-hydroxyethanimidamide (CID 46226158) is 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]-N'-hydroxyethanimidamide is N/C(Cc1c(C(=O)N2CCC(c3ccccc3F)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1)=N\O.
What is the InChIKey of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]-N'-hydroxyethanimidamide?
The InChIKey is DQLYQHCXTGRRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2FN5O2/c30-20-11-9-19(10-12-20)28-22(17-26(33)35-39)27(34-37(28)25-8-4-2-6-23(25)31)29(38)36-15-13-18(14-16-36)21-5-1-3-7-24(21)32/h1-12,18,39H,13-17H2,(H2,33,35).
What are the key properties of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]-N'-hydroxyethanimidamide?
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]-N'-hydroxyethanimidamide has a molecular weight of 566.46 g/mol, XLogP of 6.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]-N'-hydroxyethanimidamide is sourced from PubChem (CID 46226158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).