3-methylsulfanyl-1-propan-2-yl-5-(trifluoromethyl)pyrazole

C8H11F3N2S — CID 122480622

IUPAC3-methylsulfanyl-1-propan-2-yl-5-(trifluoromethyl)pyrazole
SMILESCSc1cc(C(F)(F)F)n(C(C)C)n1
InChIInChI=1S/C8H11F3N2S/c1-5(2)13-6(8(9,10)11)4-7(12-13)14-3/h4-5H,1-3H3
InChIKeyDZJWDYLFMKJNKX-UHFFFAOYSA-N
MW224.25 g/mol
LogP3.20
Rot. Bonds2

About 3-methylsulfanyl-1-propan-2-yl-5-(trifluoromethyl)pyrazole

3-methylsulfanyl-1-propan-2-yl-5-(trifluoromethyl)pyrazole (PubChem CID 122480622) has the molecular formula C8H11F3N2S and a molecular weight of 224.25 g/mol. Its IUPAC name is 3-methylsulfanyl-1-propan-2-yl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name3-methylsulfanyl-1-propan-2-yl-5-(trifluoromethyl)pyrazole
PubChem CID122480622
Molecular FormulaC8H11F3N2S
Molecular Weight224.25 g/mol
Exact Mass224.06
IUPAC Name3-methylsulfanyl-1-propan-2-yl-5-(trifluoromethyl)pyrazole
SMILESCSc1cc(C(F)(F)F)n(C(C)C)n1
InChIInChI=1S/C8H11F3N2S/c1-5(2)13-6(8(9,10)11)4-7(12-13)14-3/h4-5H,1-3H3
InChIKeyDZJWDYLFMKJNKX-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-propan-2-yl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 3-methylsulfanyl-1-propan-2-yl-5-(trifluoromethyl)pyrazole (CID 122480622) is 3-methylsulfanyl-1-propan-2-yl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 3-methylsulfanyl-1-propan-2-yl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 3-methylsulfanyl-1-propan-2-yl-5-(trifluoromethyl)pyrazole is CSc1cc(C(F)(F)F)n(C(C)C)n1.
What is the InChIKey of 3-methylsulfanyl-1-propan-2-yl-5-(trifluoromethyl)pyrazole?
The InChIKey is DZJWDYLFMKJNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2S/c1-5(2)13-6(8(9,10)11)4-7(12-13)14-3/h4-5H,1-3H3.
What are the key properties of 3-methylsulfanyl-1-propan-2-yl-5-(trifluoromethyl)pyrazole?
3-methylsulfanyl-1-propan-2-yl-5-(trifluoromethyl)pyrazole has a molecular weight of 224.25 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-propan-2-yl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 122480622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).