4-benzylsulfanyl-1-ethyl-5-(trifluoromethyl)pyrazole

C13H13F3N2S — CID 164872298

IUPAC4-benzylsulfanyl-1-ethyl-5-(trifluoromethyl)pyrazole
SMILESCCn1ncc(SCc2ccccc2)c1C(F)(F)F
InChIInChI=1S/C13H13F3N2S/c1-2-18-12(13(14,15)16)11(8-17-18)19-9-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3
InChIKeyGIFCDSWAFSHBJW-UHFFFAOYSA-N
MW286.32 g/mol
LogP4.21
Rot. Bonds4

About 4-benzylsulfanyl-1-ethyl-5-(trifluoromethyl)pyrazole

4-benzylsulfanyl-1-ethyl-5-(trifluoromethyl)pyrazole (PubChem CID 164872298) has the molecular formula C13H13F3N2S and a molecular weight of 286.32 g/mol. Its IUPAC name is 4-benzylsulfanyl-1-ethyl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-benzylsulfanyl-1-ethyl-5-(trifluoromethyl)pyrazole
PubChem CID164872298
Molecular FormulaC13H13F3N2S
Molecular Weight286.32 g/mol
Exact Mass286.08
IUPAC Name4-benzylsulfanyl-1-ethyl-5-(trifluoromethyl)pyrazole
SMILESCCn1ncc(SCc2ccccc2)c1C(F)(F)F
InChIInChI=1S/C13H13F3N2S/c1-2-18-12(13(14,15)16)11(8-17-18)19-9-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3
InChIKeyGIFCDSWAFSHBJW-UHFFFAOYSA-N
XLogP4.21
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 ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-1-ethyl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 4-benzylsulfanyl-1-ethyl-5-(trifluoromethyl)pyrazole (CID 164872298) is 4-benzylsulfanyl-1-ethyl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-benzylsulfanyl-1-ethyl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-benzylsulfanyl-1-ethyl-5-(trifluoromethyl)pyrazole is CCn1ncc(SCc2ccccc2)c1C(F)(F)F.
What is the InChIKey of 4-benzylsulfanyl-1-ethyl-5-(trifluoromethyl)pyrazole?
The InChIKey is GIFCDSWAFSHBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2S/c1-2-18-12(13(14,15)16)11(8-17-18)19-9-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3.
What are the key properties of 4-benzylsulfanyl-1-ethyl-5-(trifluoromethyl)pyrazole?
4-benzylsulfanyl-1-ethyl-5-(trifluoromethyl)pyrazole has a molecular weight of 286.32 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-1-ethyl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 164872298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).