3-benzylsulfanyl-1-(2,2-difluoroethyl)-4-methylpyrazole

C13H14F2N2S — CID 164872145

IUPAC3-benzylsulfanyl-1-(2,2-difluoroethyl)-4-methylpyrazole
SMILESCc1cn(CC(F)F)nc1SCc1ccccc1
InChIInChI=1S/C13H14F2N2S/c1-10-7-17(8-12(14)15)16-13(10)18-9-11-5-3-2-4-6-11/h2-7,12H,8-9H2,1H3
InChIKeyKHQXLDQKNGYLGV-UHFFFAOYSA-N
MW268.33 g/mol
LogP3.75
Rot. Bonds5

About 3-benzylsulfanyl-1-(2,2-difluoroethyl)-4-methylpyrazole

3-benzylsulfanyl-1-(2,2-difluoroethyl)-4-methylpyrazole (PubChem CID 164872145) has the molecular formula C13H14F2N2S and a molecular weight of 268.33 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-(2,2-difluoroethyl)-4-methylpyrazole.

Molecular Properties

Compound Name3-benzylsulfanyl-1-(2,2-difluoroethyl)-4-methylpyrazole
PubChem CID164872145
Molecular FormulaC13H14F2N2S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name3-benzylsulfanyl-1-(2,2-difluoroethyl)-4-methylpyrazole
SMILESCc1cn(CC(F)F)nc1SCc1ccccc1
InChIInChI=1S/C13H14F2N2S/c1-10-7-17(8-12(14)15)16-13(10)18-9-11-5-3-2-4-6-11/h2-7,12H,8-9H2,1H3
InChIKeyKHQXLDQKNGYLGV-UHFFFAOYSA-N
XLogP3.75
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-(2,2-difluoroethyl)-4-methylpyrazole?
The IUPAC name of 3-benzylsulfanyl-1-(2,2-difluoroethyl)-4-methylpyrazole (CID 164872145) is 3-benzylsulfanyl-1-(2,2-difluoroethyl)-4-methylpyrazole.
What is the SMILES notation for 3-benzylsulfanyl-1-(2,2-difluoroethyl)-4-methylpyrazole?
The canonical SMILES for 3-benzylsulfanyl-1-(2,2-difluoroethyl)-4-methylpyrazole is Cc1cn(CC(F)F)nc1SCc1ccccc1.
What is the InChIKey of 3-benzylsulfanyl-1-(2,2-difluoroethyl)-4-methylpyrazole?
The InChIKey is KHQXLDQKNGYLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2S/c1-10-7-17(8-12(14)15)16-13(10)18-9-11-5-3-2-4-6-11/h2-7,12H,8-9H2,1H3.
What are the key properties of 3-benzylsulfanyl-1-(2,2-difluoroethyl)-4-methylpyrazole?
3-benzylsulfanyl-1-(2,2-difluoroethyl)-4-methylpyrazole has a molecular weight of 268.33 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-(2,2-difluoroethyl)-4-methylpyrazole is sourced from PubChem (CID 164872145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).