5-ethylsulfanyl-1-phenyl-3-(trifluoromethyl)pyrazole

C12H11F3N2S — CID 141083374

IUPAC5-ethylsulfanyl-1-phenyl-3-(trifluoromethyl)pyrazole
SMILESCCSc1cc(C(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C12H11F3N2S/c1-2-18-11-8-10(12(13,14)15)16-17(11)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKeyDWOQYMXGXKMLCE-UHFFFAOYSA-N
MW272.30 g/mol
LogP4.00
Rot. Bonds3

About 5-ethylsulfanyl-1-phenyl-3-(trifluoromethyl)pyrazole

5-ethylsulfanyl-1-phenyl-3-(trifluoromethyl)pyrazole (PubChem CID 141083374) has the molecular formula C12H11F3N2S and a molecular weight of 272.30 g/mol. Its IUPAC name is 5-ethylsulfanyl-1-phenyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-ethylsulfanyl-1-phenyl-3-(trifluoromethyl)pyrazole
PubChem CID141083374
Molecular FormulaC12H11F3N2S
Molecular Weight272.30 g/mol
Exact Mass272.06
IUPAC Name5-ethylsulfanyl-1-phenyl-3-(trifluoromethyl)pyrazole
SMILESCCSc1cc(C(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C12H11F3N2S/c1-2-18-11-8-10(12(13,14)15)16-17(11)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKeyDWOQYMXGXKMLCE-UHFFFAOYSA-N
XLogP4.00
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-1-phenyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-ethylsulfanyl-1-phenyl-3-(trifluoromethyl)pyrazole (CID 141083374) is 5-ethylsulfanyl-1-phenyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-ethylsulfanyl-1-phenyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-ethylsulfanyl-1-phenyl-3-(trifluoromethyl)pyrazole is CCSc1cc(C(F)(F)F)nn1-c1ccccc1.
What is the InChIKey of 5-ethylsulfanyl-1-phenyl-3-(trifluoromethyl)pyrazole?
The InChIKey is DWOQYMXGXKMLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2S/c1-2-18-11-8-10(12(13,14)15)16-17(11)9-6-4-3-5-7-9/h3-8H,2H2,1H3.
What are the key properties of 5-ethylsulfanyl-1-phenyl-3-(trifluoromethyl)pyrazole?
5-ethylsulfanyl-1-phenyl-3-(trifluoromethyl)pyrazole has a molecular weight of 272.30 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-1-phenyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 141083374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).