About 2-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2-hydroxyimino-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide
2-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2-hydroxyimino-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide (PubChem CID 173045478) has the molecular formula C31H34FN5O4
and a molecular weight of 559.64 g/mol. Its IUPAC name is 2-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2-hydroxyimino-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide.
Molecular Properties
| Compound Name | 2-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2-hydroxyimino-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide |
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| PubChem CID | 173045478 |
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| Molecular Formula | C31H34FN5O4 |
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| Molecular Weight | 559.64 g/mol |
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| Exact Mass | 559.26 |
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| IUPAC Name | 2-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2-hydroxyimino-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide |
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| SMILES | CC(C)(C)c1cc(C(=NO)C(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2cccc(F)c2)n1 |
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| InChI | InChI=1S/C31H34FN5O4/c1-31(2,3)28-20-26(37(34-28)22-8-6-7-21(32)19-22)29(35-39)30(38)33-25-11-12-27(24-10-5-4-9-23(24)25)41-18-15-36-13-16-40-17-14-36/h4-12,19-20,39H,13-18H2,1-3H3,(H,33,38) |
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| InChIKey | UNZIVBZHIQDLTC-UHFFFAOYSA-N |
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| XLogP | 4.99 |
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| TPSA | 101.21 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 559.64 |
| LogP ≤ 5 | 4.99 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', '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-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2-hydroxyimino-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide?
The IUPAC name of 2-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2-hydroxyimino-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide (CID 173045478) is 2-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2-hydroxyimino-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide.
What is the SMILES notation for 2-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2-hydroxyimino-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide?
The canonical SMILES for 2-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2-hydroxyimino-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide is CC(C)(C)c1cc(C(=NO)C(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2cccc(F)c2)n1.
What is the InChIKey of 2-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2-hydroxyimino-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide?
The InChIKey is UNZIVBZHIQDLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O4/c1-31(2,3)28-20-26(37(34-28)22-8-6-7-21(32)19-22)29(35-39)30(38)33-25-11-12-27(24-10-5-4-9-23(24)25)41-18-15-36-13-16-40-17-14-36/h4-12,19-20,39H,13-18H2,1-3H3,(H,33,38).
What are the key properties of 2-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2-hydroxyimino-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide?
2-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2-hydroxyimino-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide has a molecular weight of 559.64 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-2-hydroxyimino-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide is sourced from PubChem (CID 173045478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).