2-(3-pyrrol-1-ylthiophen-2-yl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

C16H8F6N4S — CID 4296052

IUPAC2-(3-pyrrol-1-ylthiophen-2-yl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESFC(F)(F)c1cc(C(F)(F)F)n2nc(-c3sccc3-n3cccc3)cc2n1
InChIInChI=1S/C16H8F6N4S/c17-15(18,19)11-8-12(16(20,21)22)26-13(23-11)7-9(24-26)14-10(3-6-27-14)25-4-1-2-5-25/h1-8H
InChIKeyMXALSQFALDXYNM-UHFFFAOYSA-N
MW402.32 g/mol
LogP5.29
Rot. Bonds2

About 2-(3-pyrrol-1-ylthiophen-2-yl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

2-(3-pyrrol-1-ylthiophen-2-yl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 4296052) has the molecular formula C16H8F6N4S and a molecular weight of 402.32 g/mol. Its IUPAC name is 2-(3-pyrrol-1-ylthiophen-2-yl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-(3-pyrrol-1-ylthiophen-2-yl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID4296052
Molecular FormulaC16H8F6N4S
Molecular Weight402.32 g/mol
Exact Mass402.04
IUPAC Name2-(3-pyrrol-1-ylthiophen-2-yl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESFC(F)(F)c1cc(C(F)(F)F)n2nc(-c3sccc3-n3cccc3)cc2n1
InChIInChI=1S/C16H8F6N4S/c17-15(18,19)11-8-12(16(20,21)22)26-13(23-11)7-9(24-26)14-10(3-6-27-14)25-4-1-2-5-25/h1-8H
InChIKeyMXALSQFALDXYNM-UHFFFAOYSA-N
XLogP5.29
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.32
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5,8-Dimethyl-2-[2-(1-methyl-2-thiophen-2-ylimidazol-4-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine
CID 53236526
7-(Thiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 900945
2-Pyrazolo[1,5-a]pyrimidin-3-yl-1,3-benzothiazole
CID 156010635
2,5-Di(2-thienyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 2818919
5-Methyl-2-(2-thienyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 2819639
3-((Pyridin-2-ylmethyl)thio)-6-(thiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 16194810
2-[[5-(1-Methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]thieno[3,2-c]pyridine
CID 53262575
US9096589, 5,8-Dimethyl-2-[2-(1-methyl-4-thiophen-2-yl-1H-imidazol-2-yl)-ethyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 53250350
US9096589, 5,8-Dimethyl-2-[2-(1-methyl-4-thiophen-2-yl-1H-imidazol-2-yl)-ethyl]-[1,2,4]triazolo[1,5-a]pyrazine
CID 53250503
5-Methyl-2-[2-(4-thiophen-2-yl-1H-imidazol-2-yl)-ethyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 67258155
1-phenyl-N-(thiophen-2-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 661383
3-Thiophen-2-yl-[1,2,4]triazolo[4,3-a]pyridine
CID 1243259

Frequently Asked Questions

What is the IUPAC name of 2-(3-pyrrol-1-ylthiophen-2-yl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 2-(3-pyrrol-1-ylthiophen-2-yl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 4296052) is 2-(3-pyrrol-1-ylthiophen-2-yl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-(3-pyrrol-1-ylthiophen-2-yl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-(3-pyrrol-1-ylthiophen-2-yl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is FC(F)(F)c1cc(C(F)(F)F)n2nc(-c3sccc3-n3cccc3)cc2n1.
What is the InChIKey of 2-(3-pyrrol-1-ylthiophen-2-yl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is MXALSQFALDXYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F6N4S/c17-15(18,19)11-8-12(16(20,21)22)26-13(23-11)7-9(24-26)14-10(3-6-27-14)25-4-1-2-5-25/h1-8H.
What are the key properties of 2-(3-pyrrol-1-ylthiophen-2-yl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
2-(3-pyrrol-1-ylthiophen-2-yl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 402.32 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pyrrol-1-ylthiophen-2-yl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4296052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).