ethyl 2-[2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate

C14H14BrF3N4O3S — CID 19523091

IUPACethyl 2-[2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)n1
InChIInChI=1S/C14H14BrF3N4O3S/c1-3-25-10(24)4-8-6-26-13(19-8)20-9(23)5-22-7(2)11(15)12(21-22)14(16,17)18/h6H,3-5H2,1-2H3,(H,19,20,23)
InChIKeyPWPWCGJLWZHQIM-UHFFFAOYSA-N
MW455.26 g/mol
LogP3.17
Rot. Bonds6

About ethyl 2-[2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 19523091) has the molecular formula C14H14BrF3N4O3S and a molecular weight of 455.26 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID19523091
Molecular FormulaC14H14BrF3N4O3S
Molecular Weight455.26 g/mol
Exact Mass453.99
IUPAC Nameethyl 2-[2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)n1
InChIInChI=1S/C14H14BrF3N4O3S/c1-3-25-10(24)4-8-6-26-13(19-8)20-9(23)5-22-7(2)11(15)12(21-22)14(16,17)18/h6H,3-5H2,1-2H3,(H,19,20,23)
InChIKeyPWPWCGJLWZHQIM-UHFFFAOYSA-N
XLogP3.17
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.26
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 19523091) is ethyl 2-[2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)n1.
What is the InChIKey of ethyl 2-[2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is PWPWCGJLWZHQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF3N4O3S/c1-3-25-10(24)4-8-6-26-13(19-8)20-9(23)5-22-7(2)11(15)12(21-22)14(16,17)18/h6H,3-5H2,1-2H3,(H,19,20,23).
What are the key properties of ethyl 2-[2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 455.26 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 19523091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).