7-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

C14H10BrF3N4O2S — CID 156834140

IUPAC7-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCCS(=O)(=O)c1cc(Br)cnc1-c1ccnc2cc(C(F)(F)F)nn12
InChIInChI=1S/C14H10BrF3N4O2S/c1-2-25(23,24)10-5-8(15)7-20-13(10)9-3-4-19-12-6-11(14(16,17)18)21-22(9)12/h3-7H,2H2,1H3
InChIKeyABKNZRSZOKJRMD-UHFFFAOYSA-N
MW435.23 g/mol
LogP3.37
Rot. Bonds3

About 7-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

7-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 156834140) has the molecular formula C14H10BrF3N4O2S and a molecular weight of 435.23 g/mol. Its IUPAC name is 7-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID156834140
Molecular FormulaC14H10BrF3N4O2S
Molecular Weight435.23 g/mol
Exact Mass433.97
IUPAC Name7-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCCS(=O)(=O)c1cc(Br)cnc1-c1ccnc2cc(C(F)(F)F)nn12
InChIInChI=1S/C14H10BrF3N4O2S/c1-2-25(23,24)10-5-8(15)7-20-13(10)9-3-4-19-12-6-11(14(16,17)18)21-22(9)12/h3-7H,2H2,1H3
InChIKeyABKNZRSZOKJRMD-UHFFFAOYSA-N
XLogP3.37
TPSA77.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.23
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 156834140) is 7-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is CCS(=O)(=O)c1cc(Br)cnc1-c1ccnc2cc(C(F)(F)F)nn12.
What is the InChIKey of 7-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is ABKNZRSZOKJRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF3N4O2S/c1-2-25(23,24)10-5-8(15)7-20-13(10)9-3-4-19-12-6-11(14(16,17)18)21-22(9)12/h3-7H,2H2,1H3.
What are the key properties of 7-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
7-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 435.23 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 156834140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).