5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate

C12H9F3N3O2S- — CID 4739363

IUPAC5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESO=C([O-])c1cc2n(n1)C(C(F)(F)F)CC(c1cccs1)N2
InChIInChI=1S/C12H10F3N3O2S/c13-12(14,15)9-4-6(8-2-1-3-21-8)16-10-5-7(11(19)20)17-18(9)10/h1-3,5-6,9,16H,4H2,(H,19,20)/p-1
InChIKeyMKTXPHPVPAIBJL-UHFFFAOYSA-M
MW316.28 g/mol
LogP1.97
Rot. Bonds2

About 5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate

5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 4739363) has the molecular formula C12H9F3N3O2S- and a molecular weight of 316.28 g/mol. Its IUPAC name is 5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID4739363
Molecular FormulaC12H9F3N3O2S-
Molecular Weight316.28 g/mol
Exact Mass316.04
IUPAC Name5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESO=C([O-])c1cc2n(n1)C(C(F)(F)F)CC(c1cccs1)N2
InChIInChI=1S/C12H10F3N3O2S/c13-12(14,15)9-4-6(8-2-1-3-21-8)16-10-5-7(11(19)20)17-18(9)10/h1-3,5-6,9,16H,4H2,(H,19,20)/p-1
InChIKeyMKTXPHPVPAIBJL-UHFFFAOYSA-M
XLogP1.97
TPSA69.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of 5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 4739363) is 5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for 5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for 5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate is O=C([O-])c1cc2n(n1)C(C(F)(F)F)CC(c1cccs1)N2.
What is the InChIKey of 5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is MKTXPHPVPAIBJL-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10F3N3O2S/c13-12(14,15)9-4-6(8-2-1-3-21-8)16-10-5-7(11(19)20)17-18(9)10/h1-3,5-6,9,16H,4H2,(H,19,20)/p-1.
What are the key properties of 5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate?
5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 316.28 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 4739363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).