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

C13H8F3N3O2S — CID 742282

IUPACmethyl 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C13H8F3N3O2S/c1-21-12(20)8-6-11-17-7(9-3-2-4-22-9)5-10(13(14,15)16)19(11)18-8/h2-6H,1H3
InChIKeyFJCYYKPSSIHBMZ-UHFFFAOYSA-N
MW327.29 g/mol
LogP3.26
Rot. Bonds2

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

methyl 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 742282) 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-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID742282
Molecular FormulaC13H8F3N3O2S
Molecular Weight327.29 g/mol
Exact Mass327.03
IUPAC Namemethyl 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C13H8F3N3O2S/c1-21-12(20)8-6-11-17-7(9-3-2-4-22-9)5-10(13(14,15)16)19(11)18-8/h2-6H,1H3
InChIKeyFJCYYKPSSIHBMZ-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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Related Compounds

3-Chloro-5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 749120
5-(Thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 755339
Methyl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 753813
Methyl 5-(2-thienyl)-7-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 799556
5-(2-Thienyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 691742
Ethyl 5-(2-thienyl)-7-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 771934
Methyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 867033
7-Thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 49830805
3-Bromo-5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 1101974
7-(Thiophen-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 6485368
methyl 1-[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazole-3-carboxylate
CID 22427682
Isopropyl 5-(thiophen-2-YL)-7-(trifluoromethyl)pyrazolo[1,5-A]pyrimidine-2-carboxylate
CID 1097839

Frequently Asked Questions

What is the IUPAC name of methyl 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of methyl 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 742282) is methyl 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is COC(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1.
What is the InChIKey of methyl 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is FJCYYKPSSIHBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O2S/c1-21-12(20)8-6-11-17-7(9-3-2-4-22-9)5-10(13(14,15)16)19(11)18-8/h2-6H,1H3.
What are the key properties of methyl 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
methyl 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-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-2-carboxylate is sourced from PubChem (CID 742282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).