4-benzylsulfanyl-1-(2,2-difluoroethyl)pyrazole

C12H12F2N2S — CID 164872137

IUPAC4-benzylsulfanyl-1-(2,2-difluoroethyl)pyrazole
SMILESFC(F)Cn1cc(SCc2ccccc2)cn1
InChIInChI=1S/C12H12F2N2S/c13-12(14)8-16-7-11(6-15-16)17-9-10-4-2-1-3-5-10/h1-7,12H,8-9H2
InChIKeyFLXMVSWCHTXFMZ-UHFFFAOYSA-N
MW254.31 g/mol
LogP3.44
Rot. Bonds5

About 4-benzylsulfanyl-1-(2,2-difluoroethyl)pyrazole

4-benzylsulfanyl-1-(2,2-difluoroethyl)pyrazole (PubChem CID 164872137) has the molecular formula C12H12F2N2S and a molecular weight of 254.31 g/mol. Its IUPAC name is 4-benzylsulfanyl-1-(2,2-difluoroethyl)pyrazole.

Molecular Properties

Compound Name4-benzylsulfanyl-1-(2,2-difluoroethyl)pyrazole
PubChem CID164872137
Molecular FormulaC12H12F2N2S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name4-benzylsulfanyl-1-(2,2-difluoroethyl)pyrazole
SMILESFC(F)Cn1cc(SCc2ccccc2)cn1
InChIInChI=1S/C12H12F2N2S/c13-12(14)8-16-7-11(6-15-16)17-9-10-4-2-1-3-5-10/h1-7,12H,8-9H2
InChIKeyFLXMVSWCHTXFMZ-UHFFFAOYSA-N
XLogP3.44
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-1-(2,2-difluoroethyl)pyrazole?
The IUPAC name of 4-benzylsulfanyl-1-(2,2-difluoroethyl)pyrazole (CID 164872137) is 4-benzylsulfanyl-1-(2,2-difluoroethyl)pyrazole.
What is the SMILES notation for 4-benzylsulfanyl-1-(2,2-difluoroethyl)pyrazole?
The canonical SMILES for 4-benzylsulfanyl-1-(2,2-difluoroethyl)pyrazole is FC(F)Cn1cc(SCc2ccccc2)cn1.
What is the InChIKey of 4-benzylsulfanyl-1-(2,2-difluoroethyl)pyrazole?
The InChIKey is FLXMVSWCHTXFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2S/c13-12(14)8-16-7-11(6-15-16)17-9-10-4-2-1-3-5-10/h1-7,12H,8-9H2.
What are the key properties of 4-benzylsulfanyl-1-(2,2-difluoroethyl)pyrazole?
4-benzylsulfanyl-1-(2,2-difluoroethyl)pyrazole has a molecular weight of 254.31 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-1-(2,2-difluoroethyl)pyrazole is sourced from PubChem (CID 164872137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).