3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole

C10H15F3N2S — CID 116618224

IUPAC3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole
SMILESCCc1cc(CC)n(CCSC(F)(F)F)n1
InChIInChI=1S/C10H15F3N2S/c1-3-8-7-9(4-2)15(14-8)5-6-16-10(11,12)13/h7H,3-6H2,1-2H3
InChIKeyXKYPTTLBYKSBCX-UHFFFAOYSA-N
MW252.30 g/mol
LogP3.26
Rot. Bonds5

About 3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole

3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole (PubChem CID 116618224) has the molecular formula C10H15F3N2S and a molecular weight of 252.30 g/mol. Its IUPAC name is 3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole.

Molecular Properties

Compound Name3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole
PubChem CID116618224
Molecular FormulaC10H15F3N2S
Molecular Weight252.30 g/mol
Exact Mass252.09
IUPAC Name3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole
SMILESCCc1cc(CC)n(CCSC(F)(F)F)n1
InChIInChI=1S/C10H15F3N2S/c1-3-8-7-9(4-2)15(14-8)5-6-16-10(11,12)13/h7H,3-6H2,1-2H3
InChIKeyXKYPTTLBYKSBCX-UHFFFAOYSA-N
XLogP3.26
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole?
The IUPAC name of 3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole (CID 116618224) is 3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole.
What is the SMILES notation for 3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole?
The canonical SMILES for 3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole is CCc1cc(CC)n(CCSC(F)(F)F)n1.
What is the InChIKey of 3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole?
The InChIKey is XKYPTTLBYKSBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2S/c1-3-8-7-9(4-2)15(14-8)5-6-16-10(11,12)13/h7H,3-6H2,1-2H3.
What are the key properties of 3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole?
3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole has a molecular weight of 252.30 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole is sourced from PubChem (CID 116618224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).