About 4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-methanimidoyl-3-oxo-1H-pyrazolo[4,3-c]pyridin-6-yl]-N-methylbutanamide
4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-methanimidoyl-3-oxo-1H-pyrazolo[4,3-c]pyridin-6-yl]-N-methylbutanamide (PubChem CID 123519699) has the molecular formula C19H17ClF3N5O2
and a molecular weight of 439.83 g/mol. Its IUPAC name is 4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-methanimidoyl-3-oxo-1H-pyrazolo[4,3-c]pyridin-6-yl]-N-methylbutanamide.
Molecular Properties
| Compound Name | 4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-methanimidoyl-3-oxo-1H-pyrazolo[4,3-c]pyridin-6-yl]-N-methylbutanamide |
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| PubChem CID | 123519699 |
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| Molecular Formula | C19H17ClF3N5O2 |
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| Molecular Weight | 439.83 g/mol |
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| Exact Mass | 439.10 |
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| IUPAC Name | 4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-methanimidoyl-3-oxo-1H-pyrazolo[4,3-c]pyridin-6-yl]-N-methylbutanamide |
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| SMILES | [H]/N=C/c1c(CCCC(=O)NC)ncc2c(=O)n(-c3ccc(Cl)c(C(F)(F)F)c3)[nH]c12 |
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| InChI | InChI=1S/C19H17ClF3N5O2/c1-25-16(29)4-2-3-15-11(8-24)17-12(9-26-15)18(30)28(27-17)10-5-6-14(20)13(7-10)19(21,22)23/h5-9,24,27H,2-4H2,1H3,(H,25,29)/b24-8+ |
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| InChIKey | IXHHVGWCCPYTPV-KTZMUZOWSA-N |
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| XLogP | 3.45 |
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| TPSA | 103.63 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 30 |
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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 | 439.83 |
| LogP ≤ 5 | 3.45 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-methanimidoyl-3-oxo-1H-pyrazolo[4,3-c]pyridin-6-yl]-N-methylbutanamide?
The IUPAC name of 4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-methanimidoyl-3-oxo-1H-pyrazolo[4,3-c]pyridin-6-yl]-N-methylbutanamide (CID 123519699) is 4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-methanimidoyl-3-oxo-1H-pyrazolo[4,3-c]pyridin-6-yl]-N-methylbutanamide.
What is the SMILES notation for 4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-methanimidoyl-3-oxo-1H-pyrazolo[4,3-c]pyridin-6-yl]-N-methylbutanamide?
The canonical SMILES for 4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-methanimidoyl-3-oxo-1H-pyrazolo[4,3-c]pyridin-6-yl]-N-methylbutanamide is [H]/N=C/c1c(CCCC(=O)NC)ncc2c(=O)n(-c3ccc(Cl)c(C(F)(F)F)c3)[nH]c12.
What is the InChIKey of 4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-methanimidoyl-3-oxo-1H-pyrazolo[4,3-c]pyridin-6-yl]-N-methylbutanamide?
The InChIKey is IXHHVGWCCPYTPV-KTZMUZOWSA-N. The full InChI is InChI=1S/C19H17ClF3N5O2/c1-25-16(29)4-2-3-15-11(8-24)17-12(9-26-15)18(30)28(27-17)10-5-6-14(20)13(7-10)19(21,22)23/h5-9,24,27H,2-4H2,1H3,(H,25,29)/b24-8+.
What are the key properties of 4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-methanimidoyl-3-oxo-1H-pyrazolo[4,3-c]pyridin-6-yl]-N-methylbutanamide?
4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-methanimidoyl-3-oxo-1H-pyrazolo[4,3-c]pyridin-6-yl]-N-methylbutanamide has a molecular weight of 439.83 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-methanimidoyl-3-oxo-1H-pyrazolo[4,3-c]pyridin-6-yl]-N-methylbutanamide is sourced from PubChem (CID 123519699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).