ethyl 1-[6-(4-acetamidophenoxy)-2-methylsulfanylpyrimidin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C20H18F3N5O4S — CID 985587

IUPACethyl 1-[6-(4-acetamidophenoxy)-2-methylsulfanylpyrimidin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(Oc3ccc(NC(C)=O)cc3)nc(SC)n2)c1C(F)(F)F
InChIInChI=1S/C20H18F3N5O4S/c1-4-31-18(30)14-10-24-28(17(14)20(21,22)23)15-9-16(27-19(26-15)33-3)32-13-7-5-12(6-8-13)25-11(2)29/h5-10H,4H2,1-3H3,(H,25,29)
InChIKeyPEWDJIVDOBJZCY-UHFFFAOYSA-N
MW481.46 g/mol
LogP4.33
Rot. Bonds7

About ethyl 1-[6-(4-acetamidophenoxy)-2-methylsulfanylpyrimidin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[6-(4-acetamidophenoxy)-2-methylsulfanylpyrimidin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 985587) has the molecular formula C20H18F3N5O4S and a molecular weight of 481.46 g/mol. Its IUPAC name is ethyl 1-[6-(4-acetamidophenoxy)-2-methylsulfanylpyrimidin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(4-acetamidophenoxy)-2-methylsulfanylpyrimidin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID985587
Molecular FormulaC20H18F3N5O4S
Molecular Weight481.46 g/mol
Exact Mass481.10
IUPAC Nameethyl 1-[6-(4-acetamidophenoxy)-2-methylsulfanylpyrimidin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(Oc3ccc(NC(C)=O)cc3)nc(SC)n2)c1C(F)(F)F
InChIInChI=1S/C20H18F3N5O4S/c1-4-31-18(30)14-10-24-28(17(14)20(21,22)23)15-9-16(27-19(26-15)33-3)32-13-7-5-12(6-8-13)25-11(2)29/h5-10H,4H2,1-3H3,(H,25,29)
InChIKeyPEWDJIVDOBJZCY-UHFFFAOYSA-N
XLogP4.33
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.46
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-(4-acetamidophenoxy)-2-methylsulfanylpyrimidin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[6-(4-acetamidophenoxy)-2-methylsulfanylpyrimidin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 985587) is ethyl 1-[6-(4-acetamidophenoxy)-2-methylsulfanylpyrimidin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-(4-acetamidophenoxy)-2-methylsulfanylpyrimidin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-(4-acetamidophenoxy)-2-methylsulfanylpyrimidin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cc(Oc3ccc(NC(C)=O)cc3)nc(SC)n2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[6-(4-acetamidophenoxy)-2-methylsulfanylpyrimidin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is PEWDJIVDOBJZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O4S/c1-4-31-18(30)14-10-24-28(17(14)20(21,22)23)15-9-16(27-19(26-15)33-3)32-13-7-5-12(6-8-13)25-11(2)29/h5-10H,4H2,1-3H3,(H,25,29).
What are the key properties of ethyl 1-[6-(4-acetamidophenoxy)-2-methylsulfanylpyrimidin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[6-(4-acetamidophenoxy)-2-methylsulfanylpyrimidin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 481.46 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-(4-acetamidophenoxy)-2-methylsulfanylpyrimidin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 985587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).