2-tert-butyl-7-ethylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

C13H16F3N3S — CID 2821863

IUPAC2-tert-butyl-7-ethylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCCSc1cc(C(F)(F)F)nc2cc(C(C)(C)C)nn12
InChIInChI=1S/C13H16F3N3S/c1-5-20-11-7-9(13(14,15)16)17-10-6-8(12(2,3)4)18-19(10)11/h6-7H,5H2,1-4H3
InChIKeyGKGACSFTGXGOCX-UHFFFAOYSA-N
MW303.35 g/mol
LogP4.16
Rot. Bonds2

About 2-tert-butyl-7-ethylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

2-tert-butyl-7-ethylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 2821863) has the molecular formula C13H16F3N3S and a molecular weight of 303.35 g/mol. Its IUPAC name is 2-tert-butyl-7-ethylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-7-ethylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID2821863
Molecular FormulaC13H16F3N3S
Molecular Weight303.35 g/mol
Exact Mass303.10
IUPAC Name2-tert-butyl-7-ethylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCCSc1cc(C(F)(F)F)nc2cc(C(C)(C)C)nn12
InChIInChI=1S/C13H16F3N3S/c1-5-20-11-7-9(13(14,15)16)17-10-6-8(12(2,3)4)18-19(10)11/h6-7H,5H2,1-4H3
InChIKeyGKGACSFTGXGOCX-UHFFFAOYSA-N
XLogP4.16
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-ethylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 2-tert-butyl-7-ethylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 2821863) is 2-tert-butyl-7-ethylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-tert-butyl-7-ethylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-tert-butyl-7-ethylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is CCSc1cc(C(F)(F)F)nc2cc(C(C)(C)C)nn12.
What is the InChIKey of 2-tert-butyl-7-ethylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is GKGACSFTGXGOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3S/c1-5-20-11-7-9(13(14,15)16)17-10-6-8(12(2,3)4)18-19(10)11/h6-7H,5H2,1-4H3.
What are the key properties of 2-tert-butyl-7-ethylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
2-tert-butyl-7-ethylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 303.35 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-ethylsulfanyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 2821863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).