4-(2-methylsulfanylethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole

C13H13F3N2S — CID 174394058

IUPAC4-(2-methylsulfanylethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole
SMILESCSCCc1cnn(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C13H13F3N2S/c1-19-7-6-10-8-17-18(9-10)12-4-2-11(3-5-12)13(14,15)16/h2-5,8-9H,6-7H2,1H3
InChIKeySODRJSWTSZASLT-UHFFFAOYSA-N
MW286.32 g/mol
LogP3.80
Rot. Bonds4

About 4-(2-methylsulfanylethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole

4-(2-methylsulfanylethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole (PubChem CID 174394058) has the molecular formula C13H13F3N2S and a molecular weight of 286.32 g/mol. Its IUPAC name is 4-(2-methylsulfanylethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole.

Molecular Properties

Compound Name4-(2-methylsulfanylethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole
PubChem CID174394058
Molecular FormulaC13H13F3N2S
Molecular Weight286.32 g/mol
Exact Mass286.08
IUPAC Name4-(2-methylsulfanylethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole
SMILESCSCCc1cnn(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C13H13F3N2S/c1-19-7-6-10-8-17-18(9-10)12-4-2-11(3-5-12)13(14,15)16/h2-5,8-9H,6-7H2,1H3
InChIKeySODRJSWTSZASLT-UHFFFAOYSA-N
XLogP3.80
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfanylethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole?
The IUPAC name of 4-(2-methylsulfanylethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole (CID 174394058) is 4-(2-methylsulfanylethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole.
What is the SMILES notation for 4-(2-methylsulfanylethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole?
The canonical SMILES for 4-(2-methylsulfanylethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole is CSCCc1cnn(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 4-(2-methylsulfanylethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole?
The InChIKey is SODRJSWTSZASLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2S/c1-19-7-6-10-8-17-18(9-10)12-4-2-11(3-5-12)13(14,15)16/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 4-(2-methylsulfanylethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole?
4-(2-methylsulfanylethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole has a molecular weight of 286.32 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfanylethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole is sourced from PubChem (CID 174394058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).