1-ethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole

C8H11F3N2OS — CID 116804450

IUPAC1-ethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole
SMILESCCn1cc(OCCSC(F)(F)F)cn1
InChIInChI=1S/C8H11F3N2OS/c1-2-13-6-7(5-12-13)14-3-4-15-8(9,10)11/h5-6H,2-4H2,1H3
InChIKeyGHFFVHNUINUBBO-UHFFFAOYSA-N
MW240.25 g/mol
LogP2.53
Rot. Bonds5

About 1-ethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole

1-ethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole (PubChem CID 116804450) has the molecular formula C8H11F3N2OS and a molecular weight of 240.25 g/mol. Its IUPAC name is 1-ethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole.

Molecular Properties

Compound Name1-ethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole
PubChem CID116804450
Molecular FormulaC8H11F3N2OS
Molecular Weight240.25 g/mol
Exact Mass240.05
IUPAC Name1-ethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole
SMILESCCn1cc(OCCSC(F)(F)F)cn1
InChIInChI=1S/C8H11F3N2OS/c1-2-13-6-7(5-12-13)14-3-4-15-8(9,10)11/h5-6H,2-4H2,1H3
InChIKeyGHFFVHNUINUBBO-UHFFFAOYSA-N
XLogP2.53
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole?
The IUPAC name of 1-ethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole (CID 116804450) is 1-ethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole.
What is the SMILES notation for 1-ethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole?
The canonical SMILES for 1-ethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole is CCn1cc(OCCSC(F)(F)F)cn1.
What is the InChIKey of 1-ethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole?
The InChIKey is GHFFVHNUINUBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2OS/c1-2-13-6-7(5-12-13)14-3-4-15-8(9,10)11/h5-6H,2-4H2,1H3.
What are the key properties of 1-ethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole?
1-ethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole has a molecular weight of 240.25 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole is sourced from PubChem (CID 116804450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).