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

C12H5F3N3O2S- — CID 3474320

IUPAC5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESO=C([O-])c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12
InChIInChI=1S/C12H6F3N3O2S/c13-12(14,15)9-4-7(8-2-1-3-21-8)17-10-6(11(19)20)5-16-18(9)10/h1-5H,(H,19,20)/p-1
InChIKeyBQRJQAACCPRZPK-UHFFFAOYSA-M
MW312.25 g/mol
LogP1.84
Rot. Bonds2

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

5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 3474320) has the molecular formula C12H5F3N3O2S- and a molecular weight of 312.25 g/mol. Its IUPAC name is 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Name5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID3474320
Molecular FormulaC12H5F3N3O2S-
Molecular Weight312.25 g/mol
Exact Mass312.01
IUPAC Name5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESO=C([O-])c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12
InChIInChI=1S/C12H6F3N3O2S/c13-12(14,15)9-4-7(8-2-1-3-21-8)17-10-6(11(19)20)5-16-18(9)10/h1-5H,(H,19,20)/p-1
InChIKeyBQRJQAACCPRZPK-UHFFFAOYSA-M
XLogP1.84
TPSA70.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 3474320) is 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is O=C([O-])c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12.
What is the InChIKey of 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is BQRJQAACCPRZPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H6F3N3O2S/c13-12(14,15)9-4-7(8-2-1-3-21-8)17-10-6(11(19)20)5-16-18(9)10/h1-5H,(H,19,20)/p-1.
What are the key properties of 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 312.25 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 3474320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).