About 2-(1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one
2-(1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one (PubChem CID 146568893) has the molecular formula C24H25F3N6O3S
and a molecular weight of 534.56 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one.
Molecular Properties
| Compound Name | 2-(1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one |
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| PubChem CID | 146568893 |
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| Molecular Formula | C24H25F3N6O3S |
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| Molecular Weight | 534.56 g/mol |
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| Exact Mass | 534.17 |
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| IUPAC Name | 2-(1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one |
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| SMILES | CS(=O)(=O)N1CCC(CCc2c(-c3ccc(C(F)(F)F)cn3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1 |
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| InChI | InChI=1S/C24H25F3N6O3S/c1-37(35,36)32-12-10-15(11-13-32)6-8-17-21(20-9-7-16(14-28-20)24(25,26)27)31-33(22(17)34)23-29-18-4-2-3-5-19(18)30-23/h2-5,7,9,14-15,31H,6,8,10-13H2,1H3,(H,29,30) |
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| InChIKey | WJOOVZCSXIVFIF-UHFFFAOYSA-N |
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| XLogP | 3.73 |
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| TPSA | 116.74 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 534.56 |
| LogP ≤ 5 | 3.73 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one (CID 146568893) is 2-(1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one is CS(=O)(=O)N1CCC(CCc2c(-c3ccc(C(F)(F)F)cn3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one?
The InChIKey is WJOOVZCSXIVFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O3S/c1-37(35,36)32-12-10-15(11-13-32)6-8-17-21(20-9-7-16(14-28-20)24(25,26)27)31-33(22(17)34)23-29-18-4-2-3-5-19(18)30-23/h2-5,7,9,14-15,31H,6,8,10-13H2,1H3,(H,29,30).
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one?
2-(1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one has a molecular weight of 534.56 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-4-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one is sourced from PubChem (CID 146568893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).