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

C13H12ClF3N4O3S — CID 19267940

IUPACethyl 2-[2-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2nn(C)c(C(F)(F)F)c2Cl)n1
InChIInChI=1S/C13H12ClF3N4O3S/c1-3-24-7(22)4-6-5-25-12(18-6)19-11(23)9-8(14)10(13(15,16)17)21(2)20-9/h5H,3-4H2,1-2H3,(H,18,19,23)
InChIKeyREPXSRKROCOEFS-UHFFFAOYSA-N
MW396.78 g/mol
LogP2.91
Rot. Bonds5

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

ethyl 2-[2-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 19267940) has the molecular formula C13H12ClF3N4O3S and a molecular weight of 396.78 g/mol. Its IUPAC name is ethyl 2-[2-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID19267940
Molecular FormulaC13H12ClF3N4O3S
Molecular Weight396.78 g/mol
Exact Mass396.03
IUPAC Nameethyl 2-[2-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2nn(C)c(C(F)(F)F)c2Cl)n1
InChIInChI=1S/C13H12ClF3N4O3S/c1-3-24-7(22)4-6-5-25-12(18-6)19-11(23)9-8(14)10(13(15,16)17)21(2)20-9/h5H,3-4H2,1-2H3,(H,18,19,23)
InChIKeyREPXSRKROCOEFS-UHFFFAOYSA-N
XLogP2.91
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.78
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-chloro-1-methyl-N-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 4769706
1-(difluoromethyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methyl-1H-pyrazole-3-carboxamide
CID 17025310
Ethyl 2-[2-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 19267650
4-chloro-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268088
Ethyl 2-[2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 19268241
Ethyl 2-[2-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 19451563
Ethyl 2-[2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 19477527
Ethyl 2-[2-[[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 19481000
Ethyl 2-[2-[[4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 19481588
4-chloro-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481736
ethyl 2-[2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 19508186
Ethyl 2-[2-[[2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19516569

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate (CID 19267940) is ethyl 2-[2-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)c2nn(C)c(C(F)(F)F)c2Cl)n1.
What is the InChIKey of ethyl 2-[2-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is REPXSRKROCOEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N4O3S/c1-3-24-7(22)4-6-5-25-12(18-6)19-11(23)9-8(14)10(13(15,16)17)21(2)20-9/h5H,3-4H2,1-2H3,(H,18,19,23).
What are the key properties of ethyl 2-[2-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 396.78 g/mol, XLogP of 2.91, 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-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 19267940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).