ethyl 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

C16H14F3N3O2S — CID 998814

IUPACethyl 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(CC)s3)nc12
InChIInChI=1S/C16H14F3N3O2S/c1-3-9-5-6-12(25-9)11-7-13(16(17,18)19)22-14(21-11)10(8-20-22)15(23)24-4-2/h5-8H,3-4H2,1-2H3
InChIKeyIDJIAPAUDLULJX-UHFFFAOYSA-N
MW369.37 g/mol
LogP4.22
Rot. Bonds4

About ethyl 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 998814) has the molecular formula C16H14F3N3O2S and a molecular weight of 369.37 g/mol. Its IUPAC name is ethyl 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID998814
Molecular FormulaC16H14F3N3O2S
Molecular Weight369.37 g/mol
Exact Mass369.08
IUPAC Nameethyl 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(CC)s3)nc12
InChIInChI=1S/C16H14F3N3O2S/c1-3-9-5-6-12(25-9)11-7-13(16(17,18)19)22-14(21-11)10(8-20-22)15(23)24-4-2/h5-8H,3-4H2,1-2H3
InChIKeyIDJIAPAUDLULJX-UHFFFAOYSA-N
XLogP4.22
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 673655
Ethyl 5-(4-fluorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 822828
(4-Methylpiperazin-1-yl)(5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 1070421
Ethyl 4-{[5-(2-thienyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}-1-piperazinecarboxylate
CID 1252530
Thiophen-2-ylmethyl pyrazolo[1,5-a]quinazoline-3-carboxylate
CID 137649306
Propan-2-yl 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 1113897
Ethyl 7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 1258937
Ethyl 7-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 656076
Ethyl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 719983
Methyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 652458
4-Morpholinyl-[5-thiophen-2-yl-7-(trifluoromethyl)-3-pyrazolo[1,5-a]pyrimidinyl]methanone
CID 1111030
3-(1-Pyrrolidinylcarbonyl)-5-(2-thienyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1111041

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 998814) is ethyl 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(CC)s3)nc12.
What is the InChIKey of ethyl 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is IDJIAPAUDLULJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O2S/c1-3-9-5-6-12(25-9)11-7-13(16(17,18)19)22-14(21-11)10(8-20-22)15(23)24-4-2/h5-8H,3-4H2,1-2H3.
What are the key properties of ethyl 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 369.37 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 998814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).