3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

C12H5BrF3N3O2S — CID 1101974

IUPAC3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br
InChIInChI=1S/C12H5BrF3N3O2S/c13-8-9(11(20)21)18-19-7(12(14,15)16)4-5(17-10(8)19)6-2-1-3-22-6/h1-4H,(H,20,21)
InChIKeyGIUQAIBXNDGIHR-UHFFFAOYSA-N
MW392.16 g/mol
LogP3.94
Rot. Bonds2

About 3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 1101974) has the molecular formula C12H5BrF3N3O2S and a molecular weight of 392.16 g/mol. Its IUPAC name is 3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID1101974
Molecular FormulaC12H5BrF3N3O2S
Molecular Weight392.16 g/mol
Exact Mass390.92
IUPAC Name3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br
InChIInChI=1S/C12H5BrF3N3O2S/c13-8-9(11(20)21)18-19-7(12(14,15)16)4-5(17-10(8)19)6-2-1-3-22-6/h1-4H,(H,20,21)
InChIKeyGIUQAIBXNDGIHR-UHFFFAOYSA-N
XLogP3.94
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.16
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 1101974) is 3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is O=C(O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br.
What is the InChIKey of 3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is GIUQAIBXNDGIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5BrF3N3O2S/c13-8-9(11(20)21)18-19-7(12(14,15)16)4-5(17-10(8)19)6-2-1-3-22-6/h1-4H,(H,20,21).
What are the key properties of 3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 392.16 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 1101974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).