About 4-[(1-fluorocyclopropanecarbonyl)amino]-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazole-3-carboxamide
4-[(1-fluorocyclopropanecarbonyl)amino]-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazole-3-carboxamide (PubChem CID 122508790) has the molecular formula C21H20FN5O4
and a molecular weight of 425.42 g/mol. Its IUPAC name is 4-[(1-fluorocyclopropanecarbonyl)amino]-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazole-3-carboxamide.
Molecular Properties
| Compound Name | 4-[(1-fluorocyclopropanecarbonyl)amino]-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazole-3-carboxamide |
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| PubChem CID | 122508790 |
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| Molecular Formula | C21H20FN5O4 |
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| Molecular Weight | 425.42 g/mol |
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| Exact Mass | 425.15 |
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| IUPAC Name | 4-[(1-fluorocyclopropanecarbonyl)amino]-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazole-3-carboxamide |
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| SMILES | CN1CCC(O)(C#Cc2cccc(-n3cc(NC(=O)C4(F)CC4)c(C(N)=O)n3)c2)C1=O |
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| InChI | InChI=1S/C21H20FN5O4/c1-26-10-9-21(31,19(26)30)6-5-13-3-2-4-14(11-13)27-12-15(16(25-27)17(23)28)24-18(29)20(22)7-8-20/h2-4,11-12,31H,7-10H2,1H3,(H2,23,28)(H,24,29) |
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| InChIKey | JHVZEPXBKZIHSQ-UHFFFAOYSA-N |
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| XLogP | 0.36 |
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| TPSA | 130.55 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 425.42 |
| LogP ≤ 5 | 0.36 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[(1-fluorocyclopropanecarbonyl)amino]-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazole-3-carboxamide?
The IUPAC name of 4-[(1-fluorocyclopropanecarbonyl)amino]-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazole-3-carboxamide (CID 122508790) is 4-[(1-fluorocyclopropanecarbonyl)amino]-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-[(1-fluorocyclopropanecarbonyl)amino]-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-[(1-fluorocyclopropanecarbonyl)amino]-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazole-3-carboxamide is CN1CCC(O)(C#Cc2cccc(-n3cc(NC(=O)C4(F)CC4)c(C(N)=O)n3)c2)C1=O.
What is the InChIKey of 4-[(1-fluorocyclopropanecarbonyl)amino]-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazole-3-carboxamide?
The InChIKey is JHVZEPXBKZIHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O4/c1-26-10-9-21(31,19(26)30)6-5-13-3-2-4-14(11-13)27-12-15(16(25-27)17(23)28)24-18(29)20(22)7-8-20/h2-4,11-12,31H,7-10H2,1H3,(H2,23,28)(H,24,29).
What are the key properties of 4-[(1-fluorocyclopropanecarbonyl)amino]-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazole-3-carboxamide?
4-[(1-fluorocyclopropanecarbonyl)amino]-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazole-3-carboxamide has a molecular weight of 425.42 g/mol, XLogP of 0.36, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-fluorocyclopropanecarbonyl)amino]-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 122508790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).