1-methyl-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole

C8H11F3N2S — CID 141140302

IUPAC1-methyl-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole
SMILESCC(C)Sc1cc(C(F)(F)F)nn1C
InChIInChI=1S/C8H11F3N2S/c1-5(2)14-7-4-6(8(9,10)11)12-13(7)3/h4-5H,1-3H3
InChIKeyZIFXEJUQIZNWJM-UHFFFAOYSA-N
MW224.25 g/mol
LogP2.94
Rot. Bonds2

About 1-methyl-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole

1-methyl-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole (PubChem CID 141140302) has the molecular formula C8H11F3N2S and a molecular weight of 224.25 g/mol. Its IUPAC name is 1-methyl-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-methyl-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole
PubChem CID141140302
Molecular FormulaC8H11F3N2S
Molecular Weight224.25 g/mol
Exact Mass224.06
IUPAC Name1-methyl-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole
SMILESCC(C)Sc1cc(C(F)(F)F)nn1C
InChIInChI=1S/C8H11F3N2S/c1-5(2)14-7-4-6(8(9,10)11)12-13(7)3/h4-5H,1-3H3
InChIKeyZIFXEJUQIZNWJM-UHFFFAOYSA-N
XLogP2.94
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-methyl-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole (CID 141140302) is 1-methyl-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-methyl-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-methyl-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole is CC(C)Sc1cc(C(F)(F)F)nn1C.
What is the InChIKey of 1-methyl-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole?
The InChIKey is ZIFXEJUQIZNWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2S/c1-5(2)14-7-4-6(8(9,10)11)12-13(7)3/h4-5H,1-3H3.
What are the key properties of 1-methyl-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole?
1-methyl-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole has a molecular weight of 224.25 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 141140302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).