4-[2-(4-methylsulfanylphenyl)ethyl]-5-(trifluoromethyl)-1H-pyrazole

C13H13F3N2S — CID 173079209

IUPAC4-[2-(4-methylsulfanylphenyl)ethyl]-5-(trifluoromethyl)-1H-pyrazole
SMILESCSc1ccc(CCc2cn[nH]c2C(F)(F)F)cc1
InChIInChI=1S/C13H13F3N2S/c1-19-11-6-3-9(4-7-11)2-5-10-8-17-18-12(10)13(14,15)16/h3-4,6-8H,2,5H2,1H3,(H,17,18)
InChIKeyPCKMQLARDWWJCV-UHFFFAOYSA-N
MW286.32 g/mol
LogP3.94
Rot. Bonds4

About 4-[2-(4-methylsulfanylphenyl)ethyl]-5-(trifluoromethyl)-1H-pyrazole

4-[2-(4-methylsulfanylphenyl)ethyl]-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 173079209) has the molecular formula C13H13F3N2S and a molecular weight of 286.32 g/mol. Its IUPAC name is 4-[2-(4-methylsulfanylphenyl)ethyl]-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-[2-(4-methylsulfanylphenyl)ethyl]-5-(trifluoromethyl)-1H-pyrazole
PubChem CID173079209
Molecular FormulaC13H13F3N2S
Molecular Weight286.32 g/mol
Exact Mass286.08
IUPAC Name4-[2-(4-methylsulfanylphenyl)ethyl]-5-(trifluoromethyl)-1H-pyrazole
SMILESCSc1ccc(CCc2cn[nH]c2C(F)(F)F)cc1
InChIInChI=1S/C13H13F3N2S/c1-19-11-6-3-9(4-7-11)2-5-10-8-17-18-12(10)13(14,15)16/h3-4,6-8H,2,5H2,1H3,(H,17,18)
InChIKeyPCKMQLARDWWJCV-UHFFFAOYSA-N
XLogP3.94
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylsulfanylphenyl)ethyl]-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 4-[2-(4-methylsulfanylphenyl)ethyl]-5-(trifluoromethyl)-1H-pyrazole (CID 173079209) is 4-[2-(4-methylsulfanylphenyl)ethyl]-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 4-[2-(4-methylsulfanylphenyl)ethyl]-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 4-[2-(4-methylsulfanylphenyl)ethyl]-5-(trifluoromethyl)-1H-pyrazole is CSc1ccc(CCc2cn[nH]c2C(F)(F)F)cc1.
What is the InChIKey of 4-[2-(4-methylsulfanylphenyl)ethyl]-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is PCKMQLARDWWJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2S/c1-19-11-6-3-9(4-7-11)2-5-10-8-17-18-12(10)13(14,15)16/h3-4,6-8H,2,5H2,1H3,(H,17,18).
What are the key properties of 4-[2-(4-methylsulfanylphenyl)ethyl]-5-(trifluoromethyl)-1H-pyrazole?
4-[2-(4-methylsulfanylphenyl)ethyl]-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 286.32 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylsulfanylphenyl)ethyl]-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 173079209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).