About 1-(3-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide
1-(3-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide (PubChem CID 83285906) has the molecular formula C24H28FN5O7S
and a molecular weight of 549.58 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide.
Molecular Properties
| Compound Name | 1-(3-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide |
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| PubChem CID | 83285906 |
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| Molecular Formula | C24H28FN5O7S |
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| Molecular Weight | 549.58 g/mol |
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| Exact Mass | 549.17 |
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| IUPAC Name | 1-(3-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide |
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| SMILES | COCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCC(C)C)nn1-c1cccc(F)c1 |
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| InChI | InChI=1S/C24H28FN5O7S/c1-15(2)14-26-23(31)22-16(3)24(29(28-22)18-7-5-6-17(25)12-18)37-20-9-8-19(30(32)33)13-21(20)38(34,35)27-10-11-36-4/h5-9,12-13,15,27H,10-11,14H2,1-4H3,(H,26,31) |
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| InChIKey | KCEKMUKLLYDLFB-UHFFFAOYSA-N |
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| XLogP | 3.33 |
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| TPSA | 154.69 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 12 |
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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 | 549.58 |
| LogP ≤ 5 | 3.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 1-(3-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide?
The IUPAC name of 1-(3-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide (CID 83285906) is 1-(3-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-(3-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-(3-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide is COCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCC(C)C)nn1-c1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide?
The InChIKey is KCEKMUKLLYDLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O7S/c1-15(2)14-26-23(31)22-16(3)24(29(28-22)18-7-5-6-17(25)12-18)37-20-9-8-19(30(32)33)13-21(20)38(34,35)27-10-11-36-4/h5-9,12-13,15,27H,10-11,14H2,1-4H3,(H,26,31).
What are the key properties of 1-(3-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide?
1-(3-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide has a molecular weight of 549.58 g/mol, XLogP of 3.33, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide is sourced from PubChem (CID 83285906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).