About 4-[(4-tert-butylphenyl)methoxyiminomethyl]-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethoxy-1H-pyrazol-3-one
4-[(4-tert-butylphenyl)methoxyiminomethyl]-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethoxy-1H-pyrazol-3-one (PubChem CID 3288973) has the molecular formula C23H24ClF3N4O3
and a molecular weight of 496.92 g/mol. Its IUPAC name is 4-[(4-tert-butylphenyl)methoxyiminomethyl]-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethoxy-1H-pyrazol-3-one.
Molecular Properties
| Compound Name | 4-[(4-tert-butylphenyl)methoxyiminomethyl]-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethoxy-1H-pyrazol-3-one |
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| PubChem CID | 3288973 |
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| Molecular Formula | C23H24ClF3N4O3 |
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| Molecular Weight | 496.92 g/mol |
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| Exact Mass | 496.15 |
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| IUPAC Name | 4-[(4-tert-butylphenyl)methoxyiminomethyl]-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethoxy-1H-pyrazol-3-one |
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| SMILES | CCOc1[nH]n(-c2ncc(C(F)(F)F)cc2Cl)c(=O)c1C=NOCc1ccc(C(C)(C)C)cc1 |
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| InChI | InChI=1S/C23H24ClF3N4O3/c1-5-33-20-17(12-29-34-13-14-6-8-15(9-7-14)22(2,3)4)21(32)31(30-20)19-18(24)10-16(11-28-19)23(25,26)27/h6-12,30H,5,13H2,1-4H3 |
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| InChIKey | SVFMBMIANJPGAY-UHFFFAOYSA-N |
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| XLogP | 5.48 |
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| TPSA | 81.50 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 496.92 |
| LogP ≤ 5 | 5.48 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_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 4-[(4-tert-butylphenyl)methoxyiminomethyl]-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethoxy-1H-pyrazol-3-one?
The IUPAC name of 4-[(4-tert-butylphenyl)methoxyiminomethyl]-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethoxy-1H-pyrazol-3-one (CID 3288973) is 4-[(4-tert-butylphenyl)methoxyiminomethyl]-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethoxy-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(4-tert-butylphenyl)methoxyiminomethyl]-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethoxy-1H-pyrazol-3-one?
The canonical SMILES for 4-[(4-tert-butylphenyl)methoxyiminomethyl]-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethoxy-1H-pyrazol-3-one is CCOc1[nH]n(-c2ncc(C(F)(F)F)cc2Cl)c(=O)c1C=NOCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-[(4-tert-butylphenyl)methoxyiminomethyl]-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethoxy-1H-pyrazol-3-one?
The InChIKey is SVFMBMIANJPGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N4O3/c1-5-33-20-17(12-29-34-13-14-6-8-15(9-7-14)22(2,3)4)21(32)31(30-20)19-18(24)10-16(11-28-19)23(25,26)27/h6-12,30H,5,13H2,1-4H3.
What are the key properties of 4-[(4-tert-butylphenyl)methoxyiminomethyl]-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethoxy-1H-pyrazol-3-one?
4-[(4-tert-butylphenyl)methoxyiminomethyl]-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethoxy-1H-pyrazol-3-one has a molecular weight of 496.92 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylphenyl)methoxyiminomethyl]-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethoxy-1H-pyrazol-3-one is sourced from PubChem (CID 3288973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).