2-[2-butylsulfinyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-thiazole

C14H13F3N4OS2 — CID 135300264

IUPAC2-[2-butylsulfinyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-thiazole
SMILESCCCCS(=O)c1cc2nc(-c3nccs3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C14H13F3N4OS2/c1-2-3-6-24(22)12-8-11-19-9(13-18-4-5-23-13)7-10(14(15,16)17)21(11)20-12/h4-5,7-8H,2-3,6H2,1H3
InChIKeyOSCQLUGVQFIYSV-UHFFFAOYSA-N
MW374.41 g/mol
LogP3.78
Rot. Bonds5

About 2-[2-butylsulfinyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-thiazole

2-[2-butylsulfinyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-thiazole (PubChem CID 135300264) has the molecular formula C14H13F3N4OS2 and a molecular weight of 374.41 g/mol. Its IUPAC name is 2-[2-butylsulfinyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[2-butylsulfinyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-thiazole
PubChem CID135300264
Molecular FormulaC14H13F3N4OS2
Molecular Weight374.41 g/mol
Exact Mass374.05
IUPAC Name2-[2-butylsulfinyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-thiazole
SMILESCCCCS(=O)c1cc2nc(-c3nccs3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C14H13F3N4OS2/c1-2-3-6-24(22)12-8-11-19-9(13-18-4-5-23-13)7-10(14(15,16)17)21(11)20-12/h4-5,7-8H,2-3,6H2,1H3
InChIKeyOSCQLUGVQFIYSV-UHFFFAOYSA-N
XLogP3.78
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-butylsulfinyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-thiazole?
The IUPAC name of 2-[2-butylsulfinyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-thiazole (CID 135300264) is 2-[2-butylsulfinyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-thiazole.
What is the SMILES notation for 2-[2-butylsulfinyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-thiazole?
The canonical SMILES for 2-[2-butylsulfinyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-thiazole is CCCCS(=O)c1cc2nc(-c3nccs3)cc(C(F)(F)F)n2n1.
What is the InChIKey of 2-[2-butylsulfinyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-thiazole?
The InChIKey is OSCQLUGVQFIYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4OS2/c1-2-3-6-24(22)12-8-11-19-9(13-18-4-5-23-13)7-10(14(15,16)17)21(11)20-12/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of 2-[2-butylsulfinyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-thiazole?
2-[2-butylsulfinyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-thiazole has a molecular weight of 374.41 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-butylsulfinyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,3-thiazole is sourced from PubChem (CID 135300264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).