5-bromo-3-ethylsulfonyl-2-[1-(trifluoromethyl)pyrazol-3-yl]pyridine

C11H9BrF3N3O2S — CID 175387714

IUPAC5-bromo-3-ethylsulfonyl-2-[1-(trifluoromethyl)pyrazol-3-yl]pyridine
SMILESCCS(=O)(=O)c1cc(Br)cnc1-c1ccn(C(F)(F)F)n1
InChIInChI=1S/C11H9BrF3N3O2S/c1-2-21(19,20)9-5-7(12)6-16-10(9)8-3-4-18(17-8)11(13,14)15/h3-6H,2H2,1H3
InChIKeyITSZOEXTNLOPBL-UHFFFAOYSA-N
MW384.18 g/mol
LogP2.98
Rot. Bonds3

About 5-bromo-3-ethylsulfonyl-2-[1-(trifluoromethyl)pyrazol-3-yl]pyridine

5-bromo-3-ethylsulfonyl-2-[1-(trifluoromethyl)pyrazol-3-yl]pyridine (PubChem CID 175387714) has the molecular formula C11H9BrF3N3O2S and a molecular weight of 384.18 g/mol. Its IUPAC name is 5-bromo-3-ethylsulfonyl-2-[1-(trifluoromethyl)pyrazol-3-yl]pyridine.

Molecular Properties

Compound Name5-bromo-3-ethylsulfonyl-2-[1-(trifluoromethyl)pyrazol-3-yl]pyridine
PubChem CID175387714
Molecular FormulaC11H9BrF3N3O2S
Molecular Weight384.18 g/mol
Exact Mass382.96
IUPAC Name5-bromo-3-ethylsulfonyl-2-[1-(trifluoromethyl)pyrazol-3-yl]pyridine
SMILESCCS(=O)(=O)c1cc(Br)cnc1-c1ccn(C(F)(F)F)n1
InChIInChI=1S/C11H9BrF3N3O2S/c1-2-21(19,20)9-5-7(12)6-16-10(9)8-3-4-18(17-8)11(13,14)15/h3-6H,2H2,1H3
InChIKeyITSZOEXTNLOPBL-UHFFFAOYSA-N
XLogP2.98
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.18
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-ethylsulfonyl-2-[1-(trifluoromethyl)pyrazol-3-yl]pyridine?
The IUPAC name of 5-bromo-3-ethylsulfonyl-2-[1-(trifluoromethyl)pyrazol-3-yl]pyridine (CID 175387714) is 5-bromo-3-ethylsulfonyl-2-[1-(trifluoromethyl)pyrazol-3-yl]pyridine.
What is the SMILES notation for 5-bromo-3-ethylsulfonyl-2-[1-(trifluoromethyl)pyrazol-3-yl]pyridine?
The canonical SMILES for 5-bromo-3-ethylsulfonyl-2-[1-(trifluoromethyl)pyrazol-3-yl]pyridine is CCS(=O)(=O)c1cc(Br)cnc1-c1ccn(C(F)(F)F)n1.
What is the InChIKey of 5-bromo-3-ethylsulfonyl-2-[1-(trifluoromethyl)pyrazol-3-yl]pyridine?
The InChIKey is ITSZOEXTNLOPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3N3O2S/c1-2-21(19,20)9-5-7(12)6-16-10(9)8-3-4-18(17-8)11(13,14)15/h3-6H,2H2,1H3.
What are the key properties of 5-bromo-3-ethylsulfonyl-2-[1-(trifluoromethyl)pyrazol-3-yl]pyridine?
5-bromo-3-ethylsulfonyl-2-[1-(trifluoromethyl)pyrazol-3-yl]pyridine has a molecular weight of 384.18 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-ethylsulfonyl-2-[1-(trifluoromethyl)pyrazol-3-yl]pyridine is sourced from PubChem (CID 175387714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).