About N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 11755188) has the molecular formula C24H18F5N5O
and a molecular weight of 487.43 g/mol. Its IUPAC name is N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
Molecular Properties
| Compound Name | N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide |
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| PubChem CID | 11755188 |
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| Molecular Formula | C24H18F5N5O |
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| Molecular Weight | 487.43 g/mol |
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| Exact Mass | 487.14 |
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| IUPAC Name | N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide |
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| SMILES | [H]/N=C(/c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cc3ccccc3cc2F)c(F)c1)N(C)C |
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| InChI | InChI=1S/C24H18F5N5O/c1-33(2)22(30)15-7-8-18(16(25)10-15)31-23(35)20-12-21(24(27,28)29)32-34(20)19-11-14-6-4-3-5-13(14)9-17(19)26/h3-12,30H,1-2H3,(H,31,35)/b30-22- |
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| InChIKey | OHAWXGAOPUKZCN-SWKFRHMKSA-N |
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| XLogP | 5.46 |
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| TPSA | 74.01 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 487.43 |
| LogP ≤ 5 | 5.46 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 11755188) is N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide is [H]/N=C(/c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cc3ccccc3cc2F)c(F)c1)N(C)C.
What is the InChIKey of N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is OHAWXGAOPUKZCN-SWKFRHMKSA-N. The full InChI is InChI=1S/C24H18F5N5O/c1-33(2)22(30)15-7-8-18(16(25)10-15)31-23(35)20-12-21(24(27,28)29)32-34(20)19-11-14-6-4-3-5-13(14)9-17(19)26/h3-12,30H,1-2H3,(H,31,35)/b30-22-.
What are the key properties of N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 487.43 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 11755188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).