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

C7H9F3N2OS — CID 116793976

IUPAC1-methyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole
SMILESCn1cc(OCCSC(F)(F)F)cn1
InChIInChI=1S/C7H9F3N2OS/c1-12-5-6(4-11-12)13-2-3-14-7(8,9)10/h4-5H,2-3H2,1H3
InChIKeyZICFIQKHLBIJKY-UHFFFAOYSA-N
MW226.22 g/mol
LogP2.05
Rot. Bonds4

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

1-methyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole (PubChem CID 116793976) has the molecular formula C7H9F3N2OS and a molecular weight of 226.22 g/mol. Its IUPAC name is 1-methyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole.

Molecular Properties

Compound Name1-methyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole
PubChem CID116793976
Molecular FormulaC7H9F3N2OS
Molecular Weight226.22 g/mol
Exact Mass226.04
IUPAC Name1-methyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole
SMILESCn1cc(OCCSC(F)(F)F)cn1
InChIInChI=1S/C7H9F3N2OS/c1-12-5-6(4-11-12)13-2-3-14-7(8,9)10/h4-5H,2-3H2,1H3
InChIKeyZICFIQKHLBIJKY-UHFFFAOYSA-N
XLogP2.05
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 52.05
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-methyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole?
The IUPAC name of 1-methyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole (CID 116793976) is 1-methyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole.
What is the SMILES notation for 1-methyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole?
The canonical SMILES for 1-methyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole is Cn1cc(OCCSC(F)(F)F)cn1.
What is the InChIKey of 1-methyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole?
The InChIKey is ZICFIQKHLBIJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2OS/c1-12-5-6(4-11-12)13-2-3-14-7(8,9)10/h4-5H,2-3H2,1H3.
What are the key properties of 1-methyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole?
1-methyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole has a molecular weight of 226.22 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-(trifluoromethylsulfanyl)ethoxy]pyrazole is sourced from PubChem (CID 116793976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).