About potassium 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate
potassium 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate (PubChem CID 171476178) has the molecular formula C25H20F4KN3O3
and a molecular weight of 525.54 g/mol. Its IUPAC name is potassium 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate.
Molecular Properties
| Compound Name | potassium 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate |
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| PubChem CID | 171476178 |
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| Molecular Formula | C25H20F4KN3O3 |
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| Molecular Weight | 525.54 g/mol |
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| Exact Mass | 525.11 |
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| IUPAC Name | potassium 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate |
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| SMILES | O=C([O-])c1cc(NC(=O)C2(c3ccc(C(F)(F)F)cc3F)CC2)ccc1-c1cnn(C2CCC2)c1.[K+] |
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| InChI | InChI=1S/C25H21F4N3O3.K/c26-21-10-15(25(27,28)29)4-7-20(21)24(8-9-24)23(35)31-16-5-6-18(19(11-16)22(33)34)14-12-30-32(13-14)17-2-1-3-17;/h4-7,10-13,17H,1-3,8-9H2,(H,31,35)(H,33,34);/q;+1/p-1 |
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| InChIKey | UEBILUHITCOHBD-UHFFFAOYSA-M |
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| XLogP | 1.47 |
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| TPSA | 87.05 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 525.54 |
| LogP ≤ 5 | 1.47 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of potassium 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate?
The IUPAC name of potassium 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate (CID 171476178) is potassium 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate.
What is the SMILES notation for potassium 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate?
The canonical SMILES for potassium 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate is O=C([O-])c1cc(NC(=O)C2(c3ccc(C(F)(F)F)cc3F)CC2)ccc1-c1cnn(C2CCC2)c1.[K+].
What is the InChIKey of potassium 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate?
The InChIKey is UEBILUHITCOHBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H21F4N3O3.K/c26-21-10-15(25(27,28)29)4-7-20(21)24(8-9-24)23(35)31-16-5-6-18(19(11-16)22(33)34)14-12-30-32(13-14)17-2-1-3-17;/h4-7,10-13,17H,1-3,8-9H2,(H,31,35)(H,33,34);/q;+1/p-1.
What are the key properties of potassium 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate?
potassium 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate has a molecular weight of 525.54 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate is sourced from PubChem (CID 171476178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).