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

C16H13ClF3N5O3S — CID 19451563

IUPACethyl 2-[2-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2nn3c(C(F)(F)F)cc(C)nc3c2Cl)n1
InChIInChI=1S/C16H13ClF3N5O3S/c1-3-28-10(26)5-8-6-29-15(22-8)23-14(27)12-11(17)13-21-7(2)4-9(16(18,19)20)25(13)24-12/h4,6H,3,5H2,1-2H3,(H,22,23,27)
InChIKeyUNDGZGXNNWMLSR-UHFFFAOYSA-N
MW447.83 g/mol
LogP3.52
Rot. Bonds5

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

ethyl 2-[2-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 19451563) has the molecular formula C16H13ClF3N5O3S and a molecular weight of 447.83 g/mol. Its IUPAC name is ethyl 2-[2-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID19451563
Molecular FormulaC16H13ClF3N5O3S
Molecular Weight447.83 g/mol
Exact Mass447.04
IUPAC Nameethyl 2-[2-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2nn3c(C(F)(F)F)cc(C)nc3c2Cl)n1
InChIInChI=1S/C16H13ClF3N5O3S/c1-3-28-10(26)5-8-6-29-15(22-8)23-14(27)12-11(17)13-21-7(2)4-9(16(18,19)20)25(13)24-12/h4,6H,3,5H2,1-2H3,(H,22,23,27)
InChIKeyUNDGZGXNNWMLSR-UHFFFAOYSA-N
XLogP3.52
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.83
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[3-chloro-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-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate (CID 19451563) is ethyl 2-[2-[[3-chloro-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-[[3-chloro-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-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)c2nn3c(C(F)(F)F)cc(C)nc3c2Cl)n1.
What is the InChIKey of ethyl 2-[2-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is UNDGZGXNNWMLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N5O3S/c1-3-28-10(26)5-8-6-29-15(22-8)23-14(27)12-11(17)13-21-7(2)4-9(16(18,19)20)25(13)24-12/h4,6H,3,5H2,1-2H3,(H,22,23,27).
What are the key properties of ethyl 2-[2-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 447.83 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 19451563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).