About N-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)pyrazole-3-carboxamide
N-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)pyrazole-3-carboxamide (PubChem CID 20595268) has the molecular formula C28H28FN5O3S
and a molecular weight of 533.63 g/mol. Its IUPAC name is N-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)pyrazole-3-carboxamide.
Molecular Properties
| Compound Name | N-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)pyrazole-3-carboxamide |
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| PubChem CID | 20595268 |
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| Molecular Formula | C28H28FN5O3S |
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| Molecular Weight | 533.63 g/mol |
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| Exact Mass | 533.19 |
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| IUPAC Name | N-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)pyrazole-3-carboxamide |
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| SMILES | [H]/N=C(/c1ccc(NC(=O)c2cc(C)nn2-c2cc3ccccc3cc2S(C)(=O)=O)c(F)c1)N1CCCCC1 |
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| InChI | InChI=1S/C28H28FN5O3S/c1-18-14-25(34(32-18)24-16-19-8-4-5-9-20(19)17-26(24)38(2,36)37)28(35)31-23-11-10-21(15-22(23)29)27(30)33-12-6-3-7-13-33/h4-5,8-11,14-17,30H,3,6-7,12-13H2,1-2H3,(H,31,35)/b30-27- |
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| InChIKey | WALUKQCOBHHACZ-IKPAITLHSA-N |
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| XLogP | 4.94 |
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| TPSA | 108.15 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 533.63 |
| LogP ≤ 5 | 4.94 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)pyrazole-3-carboxamide?
The IUPAC name of N-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)pyrazole-3-carboxamide (CID 20595268) is N-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)pyrazole-3-carboxamide?
The canonical SMILES for N-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)pyrazole-3-carboxamide is [H]/N=C(/c1ccc(NC(=O)c2cc(C)nn2-c2cc3ccccc3cc2S(C)(=O)=O)c(F)c1)N1CCCCC1.
What is the InChIKey of N-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)pyrazole-3-carboxamide?
The InChIKey is WALUKQCOBHHACZ-IKPAITLHSA-N. The full InChI is InChI=1S/C28H28FN5O3S/c1-18-14-25(34(32-18)24-16-19-8-4-5-9-20(19)17-26(24)38(2,36)37)28(35)31-23-11-10-21(15-22(23)29)27(30)33-12-6-3-7-13-33/h4-5,8-11,14-17,30H,3,6-7,12-13H2,1-2H3,(H,31,35)/b30-27-.
What are the key properties of N-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)pyrazole-3-carboxamide?
N-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)pyrazole-3-carboxamide has a molecular weight of 533.63 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 20595268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).