4-[[2-(difluoromethyl)phenyl]methylsulfanyl]-2,5-dimethyl-1H-pyrazol-3-one

C13H14F2N2OS — CID 70483528

IUPAC4-[[2-(difluoromethyl)phenyl]methylsulfanyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1SCc1ccccc1C(F)F
InChIInChI=1S/C13H14F2N2OS/c1-8-11(13(18)17(2)16-8)19-7-9-5-3-4-6-10(9)12(14)15/h3-6,12,16H,7H2,1-2H3
InChIKeyFZBRERFUZYLOPK-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.25
Rot. Bonds4

About 4-[[2-(difluoromethyl)phenyl]methylsulfanyl]-2,5-dimethyl-1H-pyrazol-3-one

4-[[2-(difluoromethyl)phenyl]methylsulfanyl]-2,5-dimethyl-1H-pyrazol-3-one (PubChem CID 70483528) has the molecular formula C13H14F2N2OS and a molecular weight of 284.33 g/mol. Its IUPAC name is 4-[[2-(difluoromethyl)phenyl]methylsulfanyl]-2,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[[2-(difluoromethyl)phenyl]methylsulfanyl]-2,5-dimethyl-1H-pyrazol-3-one
PubChem CID70483528
Molecular FormulaC13H14F2N2OS
Molecular Weight284.33 g/mol
Exact Mass284.08
IUPAC Name4-[[2-(difluoromethyl)phenyl]methylsulfanyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1SCc1ccccc1C(F)F
InChIInChI=1S/C13H14F2N2OS/c1-8-11(13(18)17(2)16-8)19-7-9-5-3-4-6-10(9)12(14)15/h3-6,12,16H,7H2,1-2H3
InChIKeyFZBRERFUZYLOPK-UHFFFAOYSA-N
XLogP3.25
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(difluoromethyl)phenyl]methylsulfanyl]-2,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 4-[[2-(difluoromethyl)phenyl]methylsulfanyl]-2,5-dimethyl-1H-pyrazol-3-one (CID 70483528) is 4-[[2-(difluoromethyl)phenyl]methylsulfanyl]-2,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[[2-(difluoromethyl)phenyl]methylsulfanyl]-2,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[[2-(difluoromethyl)phenyl]methylsulfanyl]-2,5-dimethyl-1H-pyrazol-3-one is Cc1[nH]n(C)c(=O)c1SCc1ccccc1C(F)F.
What is the InChIKey of 4-[[2-(difluoromethyl)phenyl]methylsulfanyl]-2,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is FZBRERFUZYLOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2OS/c1-8-11(13(18)17(2)16-8)19-7-9-5-3-4-6-10(9)12(14)15/h3-6,12,16H,7H2,1-2H3.
What are the key properties of 4-[[2-(difluoromethyl)phenyl]methylsulfanyl]-2,5-dimethyl-1H-pyrazol-3-one?
4-[[2-(difluoromethyl)phenyl]methylsulfanyl]-2,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 284.33 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(difluoromethyl)phenyl]methylsulfanyl]-2,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 70483528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).