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

C13H12BrF3N4O3S — CID 19481000

IUPACethyl 2-[2-[[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2c(Br)c(C(F)(F)F)nn2C)n1
InChIInChI=1S/C13H12BrF3N4O3S/c1-3-24-7(22)4-6-5-25-12(18-6)19-11(23)9-8(14)10(13(15,16)17)20-21(9)2/h5H,3-4H2,1-2H3,(H,18,19,23)
InChIKeyFFZMAAWSHGROHN-UHFFFAOYSA-N
MW441.23 g/mol
LogP3.02
Rot. Bonds5

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

ethyl 2-[2-[[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 19481000) has the molecular formula C13H12BrF3N4O3S and a molecular weight of 441.23 g/mol. Its IUPAC name is ethyl 2-[2-[[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID19481000
Molecular FormulaC13H12BrF3N4O3S
Molecular Weight441.23 g/mol
Exact Mass439.98
IUPAC Nameethyl 2-[2-[[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2c(Br)c(C(F)(F)F)nn2C)n1
InChIInChI=1S/C13H12BrF3N4O3S/c1-3-24-7(22)4-6-5-25-12(18-6)19-11(23)9-8(14)10(13(15,16)17)20-21(9)2/h5H,3-4H2,1-2H3,(H,18,19,23)
InChIKeyFFZMAAWSHGROHN-UHFFFAOYSA-N
XLogP3.02
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.23
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate (CID 19481000) is ethyl 2-[2-[[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)c2c(Br)c(C(F)(F)F)nn2C)n1.
What is the InChIKey of ethyl 2-[2-[[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is FFZMAAWSHGROHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N4O3S/c1-3-24-7(22)4-6-5-25-12(18-6)19-11(23)9-8(14)10(13(15,16)17)20-21(9)2/h5H,3-4H2,1-2H3,(H,18,19,23).
What are the key properties of ethyl 2-[2-[[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 441.23 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 19481000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).