3-(2,6-difluorophenyl)-1-ethyl-4-methylsulfanylpyrazole

C12H12F2N2S — CID 142566308

IUPAC3-(2,6-difluorophenyl)-1-ethyl-4-methylsulfanylpyrazole
SMILESCCn1cc(SC)c(-c2c(F)cccc2F)n1
InChIInChI=1S/C12H12F2N2S/c1-3-16-7-10(17-2)12(15-16)11-8(13)5-4-6-9(11)14/h4-7H,3H2,1-2H3
InChIKeyNSSPYVATPDVLOL-UHFFFAOYSA-N
MW254.31 g/mol
LogP3.57
Rot. Bonds3

About 3-(2,6-difluorophenyl)-1-ethyl-4-methylsulfanylpyrazole

3-(2,6-difluorophenyl)-1-ethyl-4-methylsulfanylpyrazole (PubChem CID 142566308) has the molecular formula C12H12F2N2S and a molecular weight of 254.31 g/mol. Its IUPAC name is 3-(2,6-difluorophenyl)-1-ethyl-4-methylsulfanylpyrazole.

Molecular Properties

Compound Name3-(2,6-difluorophenyl)-1-ethyl-4-methylsulfanylpyrazole
PubChem CID142566308
Molecular FormulaC12H12F2N2S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name3-(2,6-difluorophenyl)-1-ethyl-4-methylsulfanylpyrazole
SMILESCCn1cc(SC)c(-c2c(F)cccc2F)n1
InChIInChI=1S/C12H12F2N2S/c1-3-16-7-10(17-2)12(15-16)11-8(13)5-4-6-9(11)14/h4-7H,3H2,1-2H3
InChIKeyNSSPYVATPDVLOL-UHFFFAOYSA-N
XLogP3.57
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluorophenyl)-1-ethyl-4-methylsulfanylpyrazole?
The IUPAC name of 3-(2,6-difluorophenyl)-1-ethyl-4-methylsulfanylpyrazole (CID 142566308) is 3-(2,6-difluorophenyl)-1-ethyl-4-methylsulfanylpyrazole.
What is the SMILES notation for 3-(2,6-difluorophenyl)-1-ethyl-4-methylsulfanylpyrazole?
The canonical SMILES for 3-(2,6-difluorophenyl)-1-ethyl-4-methylsulfanylpyrazole is CCn1cc(SC)c(-c2c(F)cccc2F)n1.
What is the InChIKey of 3-(2,6-difluorophenyl)-1-ethyl-4-methylsulfanylpyrazole?
The InChIKey is NSSPYVATPDVLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2S/c1-3-16-7-10(17-2)12(15-16)11-8(13)5-4-6-9(11)14/h4-7H,3H2,1-2H3.
What are the key properties of 3-(2,6-difluorophenyl)-1-ethyl-4-methylsulfanylpyrazole?
3-(2,6-difluorophenyl)-1-ethyl-4-methylsulfanylpyrazole has a molecular weight of 254.31 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluorophenyl)-1-ethyl-4-methylsulfanylpyrazole is sourced from PubChem (CID 142566308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).