ethyl 2-[2-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate

C16H14F3N5O3S — CID 19449374

IUPACethyl 2-[2-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2cc3nc(C)cc(C(F)(F)F)n3n2)n1
InChIInChI=1S/C16H14F3N5O3S/c1-3-27-13(25)5-9-7-28-15(21-9)22-14(26)10-6-12-20-8(2)4-11(16(17,18)19)24(12)23-10/h4,6-7H,3,5H2,1-2H3,(H,21,22,26)
InChIKeyMYADRRUOBITOBE-UHFFFAOYSA-N
MW413.38 g/mol
LogP2.87
Rot. Bonds5

About ethyl 2-[2-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 19449374) has the molecular formula C16H14F3N5O3S and a molecular weight of 413.38 g/mol. Its IUPAC name is ethyl 2-[2-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID19449374
Molecular FormulaC16H14F3N5O3S
Molecular Weight413.38 g/mol
Exact Mass413.08
IUPAC Nameethyl 2-[2-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2cc3nc(C)cc(C(F)(F)F)n3n2)n1
InChIInChI=1S/C16H14F3N5O3S/c1-3-27-13(25)5-9-7-28-15(21-9)22-14(26)10-6-12-20-8(2)4-11(16(17,18)19)24(12)23-10/h4,6-7H,3,5H2,1-2H3,(H,21,22,26)
InChIKeyMYADRRUOBITOBE-UHFFFAOYSA-N
XLogP2.87
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate (CID 19449374) is ethyl 2-[2-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)c2cc3nc(C)cc(C(F)(F)F)n3n2)n1.
What is the InChIKey of ethyl 2-[2-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is MYADRRUOBITOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O3S/c1-3-27-13(25)5-9-7-28-15(21-9)22-14(26)10-6-12-20-8(2)4-11(16(17,18)19)24(12)23-10/h4,6-7H,3,5H2,1-2H3,(H,21,22,26).
What are the key properties of ethyl 2-[2-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 413.38 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 19449374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).