About (E)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one
(E)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one (PubChem CID 155524343) has the molecular formula C24H20FN3O2S
and a molecular weight of 433.51 g/mol. Its IUPAC name is (E)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one |
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| PubChem CID | 155524343 |
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| Molecular Formula | C24H20FN3O2S |
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| Molecular Weight | 433.51 g/mol |
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| Exact Mass | 433.13 |
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| IUPAC Name | (E)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one |
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| SMILES | Cc1ccc(O)c(C(=O)/C=C/c2cn(-c3ccc(F)cc3)nc2-c2sc(C)nc2C)c1 |
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| InChI | InChI=1S/C24H20FN3O2S/c1-14-4-10-21(29)20(12-14)22(30)11-5-17-13-28(19-8-6-18(25)7-9-19)27-23(17)24-15(2)26-16(3)31-24/h4-13,29H,1-3H3/b11-5+ |
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| InChIKey | XJFHUSFRCOYLCR-VZUCSPMQSA-N |
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| XLogP | 5.66 |
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| TPSA | 68.01 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 433.51 |
| LogP ≤ 5 | 5.66 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one (CID 155524343) is (E)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one is Cc1ccc(O)c(C(=O)/C=C/c2cn(-c3ccc(F)cc3)nc2-c2sc(C)nc2C)c1.
What is the InChIKey of (E)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one?
The InChIKey is XJFHUSFRCOYLCR-VZUCSPMQSA-N. The full InChI is InChI=1S/C24H20FN3O2S/c1-14-4-10-21(29)20(12-14)22(30)11-5-17-13-28(19-8-6-18(25)7-9-19)27-23(17)24-15(2)26-16(3)31-24/h4-13,29H,1-3H3/b11-5+.
What are the key properties of (E)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one?
(E)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one has a molecular weight of 433.51 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 155524343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).