3-(difluoromethylsulfanyl)-1-methyl-5-(2-methylhexan-2-yl)pyrazole

C12H20F2N2S — CID 134214038

IUPAC3-(difluoromethylsulfanyl)-1-methyl-5-(2-methylhexan-2-yl)pyrazole
SMILESCCCCC(C)(C)c1cc(SC(F)F)nn1C
InChIInChI=1S/C12H20F2N2S/c1-5-6-7-12(2,3)9-8-10(15-16(9)4)17-11(13)14/h8,11H,5-7H2,1-4H3
InChIKeyCFGHHQHRTWTEIR-UHFFFAOYSA-N
MW262.37 g/mol
LogP4.20
Rot. Bonds6

About 3-(difluoromethylsulfanyl)-1-methyl-5-(2-methylhexan-2-yl)pyrazole

3-(difluoromethylsulfanyl)-1-methyl-5-(2-methylhexan-2-yl)pyrazole (PubChem CID 134214038) has the molecular formula C12H20F2N2S and a molecular weight of 262.37 g/mol. Its IUPAC name is 3-(difluoromethylsulfanyl)-1-methyl-5-(2-methylhexan-2-yl)pyrazole.

Molecular Properties

Compound Name3-(difluoromethylsulfanyl)-1-methyl-5-(2-methylhexan-2-yl)pyrazole
PubChem CID134214038
Molecular FormulaC12H20F2N2S
Molecular Weight262.37 g/mol
Exact Mass262.13
IUPAC Name3-(difluoromethylsulfanyl)-1-methyl-5-(2-methylhexan-2-yl)pyrazole
SMILESCCCCC(C)(C)c1cc(SC(F)F)nn1C
InChIInChI=1S/C12H20F2N2S/c1-5-6-7-12(2,3)9-8-10(15-16(9)4)17-11(13)14/h8,11H,5-7H2,1-4H3
InChIKeyCFGHHQHRTWTEIR-UHFFFAOYSA-N
XLogP4.20
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethylsulfanyl)-1-methyl-5-(2-methylhexan-2-yl)pyrazole?
The IUPAC name of 3-(difluoromethylsulfanyl)-1-methyl-5-(2-methylhexan-2-yl)pyrazole (CID 134214038) is 3-(difluoromethylsulfanyl)-1-methyl-5-(2-methylhexan-2-yl)pyrazole.
What is the SMILES notation for 3-(difluoromethylsulfanyl)-1-methyl-5-(2-methylhexan-2-yl)pyrazole?
The canonical SMILES for 3-(difluoromethylsulfanyl)-1-methyl-5-(2-methylhexan-2-yl)pyrazole is CCCCC(C)(C)c1cc(SC(F)F)nn1C.
What is the InChIKey of 3-(difluoromethylsulfanyl)-1-methyl-5-(2-methylhexan-2-yl)pyrazole?
The InChIKey is CFGHHQHRTWTEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2S/c1-5-6-7-12(2,3)9-8-10(15-16(9)4)17-11(13)14/h8,11H,5-7H2,1-4H3.
What are the key properties of 3-(difluoromethylsulfanyl)-1-methyl-5-(2-methylhexan-2-yl)pyrazole?
3-(difluoromethylsulfanyl)-1-methyl-5-(2-methylhexan-2-yl)pyrazole has a molecular weight of 262.37 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethylsulfanyl)-1-methyl-5-(2-methylhexan-2-yl)pyrazole is sourced from PubChem (CID 134214038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).