About N-[(2-amino-6-chlorophenyl)methyl]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
N-[(2-amino-6-chlorophenyl)methyl]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (PubChem CID 90120808) has the molecular formula C18H20ClF4N5O
and a molecular weight of 433.84 g/mol. Its IUPAC name is N-[(2-amino-6-chlorophenyl)methyl]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.
Molecular Properties
| Compound Name | N-[(2-amino-6-chlorophenyl)methyl]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide |
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| PubChem CID | 90120808 |
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| Molecular Formula | C18H20ClF4N5O |
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| Molecular Weight | 433.84 g/mol |
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| Exact Mass | 433.13 |
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| IUPAC Name | N-[(2-amino-6-chlorophenyl)methyl]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide |
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| SMILES | Nc1cccc(Cl)c1CN(CCN1CC[C@@H](F)C1)C(=O)c1cc(C(F)(F)F)[nH]n1 |
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| InChI | InChI=1S/C18H20ClF4N5O/c19-13-2-1-3-14(24)12(13)10-28(7-6-27-5-4-11(20)9-27)17(29)15-8-16(26-25-15)18(21,22)23/h1-3,8,11H,4-7,9-10,24H2,(H,25,26)/t11-/m1/s1 |
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| InChIKey | WMBDJHKVLFEHRV-LLVKDONJSA-N |
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| XLogP | 3.35 |
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| TPSA | 78.25 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 29 |
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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 | 433.84 |
| LogP ≤ 5 | 3.35 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(2-amino-6-chlorophenyl)methyl]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(2-amino-6-chlorophenyl)methyl]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (CID 90120808) is N-[(2-amino-6-chlorophenyl)methyl]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(2-amino-6-chlorophenyl)methyl]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(2-amino-6-chlorophenyl)methyl]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is Nc1cccc(Cl)c1CN(CCN1CC[C@@H](F)C1)C(=O)c1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of N-[(2-amino-6-chlorophenyl)methyl]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is WMBDJHKVLFEHRV-LLVKDONJSA-N. The full InChI is InChI=1S/C18H20ClF4N5O/c19-13-2-1-3-14(24)12(13)10-28(7-6-27-5-4-11(20)9-27)17(29)15-8-16(26-25-15)18(21,22)23/h1-3,8,11H,4-7,9-10,24H2,(H,25,26)/t11-/m1/s1.
What are the key properties of N-[(2-amino-6-chlorophenyl)methyl]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
N-[(2-amino-6-chlorophenyl)methyl]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 433.84 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-amino-6-chlorophenyl)methyl]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 90120808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).