About N-[2-[(5-cyano-2-pyridinyl)methyl]-4-hydroxy-3-oxo-1H-pyrazol-5-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide
N-[2-[(5-cyano-2-pyridinyl)methyl]-4-hydroxy-3-oxo-1H-pyrazol-5-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide (PubChem CID 170619178) has the molecular formula C22H18F3N5O3
and a molecular weight of 457.41 g/mol. Its IUPAC name is N-[2-[(5-cyano-2-pyridinyl)methyl]-4-hydroxy-3-oxo-1H-pyrazol-5-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide.
Molecular Properties
| Compound Name | N-[2-[(5-cyano-2-pyridinyl)methyl]-4-hydroxy-3-oxo-1H-pyrazol-5-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide |
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| PubChem CID | 170619178 |
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| Molecular Formula | C22H18F3N5O3 |
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| Molecular Weight | 457.41 g/mol |
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| Exact Mass | 457.14 |
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| IUPAC Name | N-[2-[(5-cyano-2-pyridinyl)methyl]-4-hydroxy-3-oxo-1H-pyrazol-5-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide |
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| SMILES | N#Cc1ccc(Cn2[nH]c(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)c(O)c2=O)nc1 |
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| InChI | InChI=1S/C22H18F3N5O3/c23-22(24,25)21(7-8-21)15-4-1-13(2-5-15)9-17(31)28-19-18(32)20(33)30(29-19)12-16-6-3-14(10-26)11-27-16/h1-6,11,29,32H,7-9,12H2,(H,28,31) |
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| InChIKey | NHKOMACPZNYSPM-UHFFFAOYSA-N |
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| XLogP | 2.97 |
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| TPSA | 123.80 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 457.41 |
| LogP ≤ 5 | 2.97 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[(5-cyano-2-pyridinyl)methyl]-4-hydroxy-3-oxo-1H-pyrazol-5-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide?
The IUPAC name of N-[2-[(5-cyano-2-pyridinyl)methyl]-4-hydroxy-3-oxo-1H-pyrazol-5-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide (CID 170619178) is N-[2-[(5-cyano-2-pyridinyl)methyl]-4-hydroxy-3-oxo-1H-pyrazol-5-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide.
What is the SMILES notation for N-[2-[(5-cyano-2-pyridinyl)methyl]-4-hydroxy-3-oxo-1H-pyrazol-5-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide?
The canonical SMILES for N-[2-[(5-cyano-2-pyridinyl)methyl]-4-hydroxy-3-oxo-1H-pyrazol-5-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide is N#Cc1ccc(Cn2[nH]c(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)c(O)c2=O)nc1.
What is the InChIKey of N-[2-[(5-cyano-2-pyridinyl)methyl]-4-hydroxy-3-oxo-1H-pyrazol-5-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide?
The InChIKey is NHKOMACPZNYSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O3/c23-22(24,25)21(7-8-21)15-4-1-13(2-5-15)9-17(31)28-19-18(32)20(33)30(29-19)12-16-6-3-14(10-26)11-27-16/h1-6,11,29,32H,7-9,12H2,(H,28,31).
What are the key properties of N-[2-[(5-cyano-2-pyridinyl)methyl]-4-hydroxy-3-oxo-1H-pyrazol-5-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide?
N-[2-[(5-cyano-2-pyridinyl)methyl]-4-hydroxy-3-oxo-1H-pyrazol-5-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide has a molecular weight of 457.41 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-cyano-2-pyridinyl)methyl]-4-hydroxy-3-oxo-1H-pyrazol-5-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide is sourced from PubChem (CID 170619178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).