About [2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate (PubChem CID 16577909) has the molecular formula C23H19ClFN5O3S
and a molecular weight of 499.96 g/mol. Its IUPAC name is [2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate.
Molecular Properties
| Compound Name | [2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate |
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| PubChem CID | 16577909 |
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| Molecular Formula | C23H19ClFN5O3S |
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| Molecular Weight | 499.96 g/mol |
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| Exact Mass | 499.09 |
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| IUPAC Name | [2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate |
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| SMILES | CSc1ncc(C(=O)OCC(=O)Nc2ccnn2Cc2ccccc2Cl)n1-c1ccc(F)cc1 |
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| InChI | InChI=1S/C23H19ClFN5O3S/c1-34-23-26-12-19(30(23)17-8-6-16(25)7-9-17)22(32)33-14-21(31)28-20-10-11-27-29(20)13-15-4-2-3-5-18(15)24/h2-12H,13-14H2,1H3,(H,28,31) |
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| InChIKey | VOKYWGPPFDAKCE-UHFFFAOYSA-N |
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| XLogP | 4.43 |
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| TPSA | 91.04 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 499.96 |
| LogP ≤ 5 | 4.43 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The IUPAC name of [2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate (CID 16577909) is [2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate.
What is the SMILES notation for [2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The canonical SMILES for [2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate is CSc1ncc(C(=O)OCC(=O)Nc2ccnn2Cc2ccccc2Cl)n1-c1ccc(F)cc1.
What is the InChIKey of [2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The InChIKey is VOKYWGPPFDAKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN5O3S/c1-34-23-26-12-19(30(23)17-8-6-16(25)7-9-17)22(32)33-14-21(31)28-20-10-11-27-29(20)13-15-4-2-3-5-18(15)24/h2-12H,13-14H2,1H3,(H,28,31).
What are the key properties of [2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate has a molecular weight of 499.96 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate is sourced from PubChem (CID 16577909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).