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

C13H8F3N3O2S — CID 757572

IUPACmethyl 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOC(=O)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12
InChIInChI=1S/C13H8F3N3O2S/c1-21-12(20)7-6-17-19-10(13(14,15)16)5-8(18-11(7)19)9-3-2-4-22-9/h2-6H,1H3
InChIKeyMLYNGMJYTUMBDV-UHFFFAOYSA-N
MW327.29 g/mol
LogP3.26
Rot. Bonds2

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

methyl 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 757572) has the molecular formula C13H8F3N3O2S and a molecular weight of 327.29 g/mol. Its IUPAC name is methyl 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID757572
Molecular FormulaC13H8F3N3O2S
Molecular Weight327.29 g/mol
Exact Mass327.03
IUPAC Namemethyl 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOC(=O)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12
InChIInChI=1S/C13H8F3N3O2S/c1-21-12(20)7-6-17-19-10(13(14,15)16)5-8(18-11(7)19)9-3-2-4-22-9/h2-6H,1H3
InChIKeyMLYNGMJYTUMBDV-UHFFFAOYSA-N
XLogP3.26
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of methyl 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 757572) is methyl 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for methyl 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for methyl 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is COC(=O)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12.
What is the InChIKey of methyl 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is MLYNGMJYTUMBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O2S/c1-21-12(20)7-6-17-19-10(13(14,15)16)5-8(18-11(7)19)9-3-2-4-22-9/h2-6H,1H3.
What are the key properties of methyl 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
methyl 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 327.29 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 757572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).