About 2-(2-chlorophenyl)-5-methyl-4-propan-2-yl-4H-pyrazol-3-one;2-(2-chlorophenyl)-4-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-3-one
2-(2-chlorophenyl)-5-methyl-4-propan-2-yl-4H-pyrazol-3-one;2-(2-chlorophenyl)-4-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-3-one (PubChem CID 160575452) has the molecular formula C26H27Cl2F3N4O2
and a molecular weight of 555.43 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-5-methyl-4-propan-2-yl-4H-pyrazol-3-one;2-(2-chlorophenyl)-4-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-3-one.
Molecular Properties
| Compound Name | 2-(2-chlorophenyl)-5-methyl-4-propan-2-yl-4H-pyrazol-3-one;2-(2-chlorophenyl)-4-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-3-one |
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| PubChem CID | 160575452 |
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| Molecular Formula | C26H27Cl2F3N4O2 |
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| Molecular Weight | 555.43 g/mol |
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| Exact Mass | 554.15 |
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| IUPAC Name | 2-(2-chlorophenyl)-5-methyl-4-propan-2-yl-4H-pyrazol-3-one;2-(2-chlorophenyl)-4-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-3-one |
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| SMILES | CC(C)C1C(=O)N(c2ccccc2Cl)N=C1C(F)(F)F.CC1=NN(c2ccccc2Cl)C(=O)C1C(C)C |
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| InChI | InChI=1S/C13H12ClF3N2O.C13H15ClN2O/c1-7(2)10-11(13(15,16)17)18-19(12(10)20)9-6-4-3-5-8(9)14;1-8(2)12-9(3)15-16(13(12)17)11-7-5-4-6-10(11)14/h3-7,10H,1-2H3;4-8,12H,1-3H3 |
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| InChIKey | RBBYFEPHZWUMSX-UHFFFAOYSA-N |
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| XLogP | 7.21 |
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| TPSA | 65.34 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 555.43 |
| LogP ≤ 5 | 7.21 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 2-(2-chlorophenyl)-5-methyl-4-propan-2-yl-4H-pyrazol-3-one;2-(2-chlorophenyl)-4-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-3-one?
The IUPAC name of 2-(2-chlorophenyl)-5-methyl-4-propan-2-yl-4H-pyrazol-3-one;2-(2-chlorophenyl)-4-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-3-one (CID 160575452) is 2-(2-chlorophenyl)-5-methyl-4-propan-2-yl-4H-pyrazol-3-one;2-(2-chlorophenyl)-4-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-3-one.
What is the SMILES notation for 2-(2-chlorophenyl)-5-methyl-4-propan-2-yl-4H-pyrazol-3-one;2-(2-chlorophenyl)-4-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-3-one?
The canonical SMILES for 2-(2-chlorophenyl)-5-methyl-4-propan-2-yl-4H-pyrazol-3-one;2-(2-chlorophenyl)-4-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-3-one is CC(C)C1C(=O)N(c2ccccc2Cl)N=C1C(F)(F)F.CC1=NN(c2ccccc2Cl)C(=O)C1C(C)C.
What is the InChIKey of 2-(2-chlorophenyl)-5-methyl-4-propan-2-yl-4H-pyrazol-3-one;2-(2-chlorophenyl)-4-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-3-one?
The InChIKey is RBBYFEPHZWUMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N2O.C13H15ClN2O/c1-7(2)10-11(13(15,16)17)18-19(12(10)20)9-6-4-3-5-8(9)14;1-8(2)12-9(3)15-16(13(12)17)11-7-5-4-6-10(11)14/h3-7,10H,1-2H3;4-8,12H,1-3H3.
What are the key properties of 2-(2-chlorophenyl)-5-methyl-4-propan-2-yl-4H-pyrazol-3-one;2-(2-chlorophenyl)-4-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-3-one?
2-(2-chlorophenyl)-5-methyl-4-propan-2-yl-4H-pyrazol-3-one;2-(2-chlorophenyl)-4-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-3-one has a molecular weight of 555.43 g/mol, XLogP of 7.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-5-methyl-4-propan-2-yl-4H-pyrazol-3-one;2-(2-chlorophenyl)-4-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-3-one is sourced from PubChem (CID 160575452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).