2-[3-(difluoromethylsulfanyl)phenyl]-5-methyl-4H-pyrazol-3-one

C11H10F2N2OS — CID 3373689

IUPAC2-[3-(difluoromethylsulfanyl)phenyl]-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2cccc(SC(F)F)c2)C(=O)C1
InChIInChI=1S/C11H10F2N2OS/c1-7-5-10(16)15(14-7)8-3-2-4-9(6-8)17-11(12)13/h2-4,6,11H,5H2,1H3
InChIKeyRUCYZWFAASOVOI-UHFFFAOYSA-N
MW256.28 g/mol
LogP3.11
Rot. Bonds3

About 2-[3-(difluoromethylsulfanyl)phenyl]-5-methyl-4H-pyrazol-3-one

2-[3-(difluoromethylsulfanyl)phenyl]-5-methyl-4H-pyrazol-3-one (PubChem CID 3373689) has the molecular formula C11H10F2N2OS and a molecular weight of 256.28 g/mol. Its IUPAC name is 2-[3-(difluoromethylsulfanyl)phenyl]-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-[3-(difluoromethylsulfanyl)phenyl]-5-methyl-4H-pyrazol-3-one
PubChem CID3373689
Molecular FormulaC11H10F2N2OS
Molecular Weight256.28 g/mol
Exact Mass256.05
IUPAC Name2-[3-(difluoromethylsulfanyl)phenyl]-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2cccc(SC(F)F)c2)C(=O)C1
InChIInChI=1S/C11H10F2N2OS/c1-7-5-10(16)15(14-7)8-3-2-4-9(6-8)17-11(12)13/h2-4,6,11H,5H2,1H3
InChIKeyRUCYZWFAASOVOI-UHFFFAOYSA-N
XLogP3.11
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethylsulfanyl)phenyl]-5-methyl-4H-pyrazol-3-one?
The IUPAC name of 2-[3-(difluoromethylsulfanyl)phenyl]-5-methyl-4H-pyrazol-3-one (CID 3373689) is 2-[3-(difluoromethylsulfanyl)phenyl]-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 2-[3-(difluoromethylsulfanyl)phenyl]-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for 2-[3-(difluoromethylsulfanyl)phenyl]-5-methyl-4H-pyrazol-3-one is CC1=NN(c2cccc(SC(F)F)c2)C(=O)C1.
What is the InChIKey of 2-[3-(difluoromethylsulfanyl)phenyl]-5-methyl-4H-pyrazol-3-one?
The InChIKey is RUCYZWFAASOVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2OS/c1-7-5-10(16)15(14-7)8-3-2-4-9(6-8)17-11(12)13/h2-4,6,11H,5H2,1H3.
What are the key properties of 2-[3-(difluoromethylsulfanyl)phenyl]-5-methyl-4H-pyrazol-3-one?
2-[3-(difluoromethylsulfanyl)phenyl]-5-methyl-4H-pyrazol-3-one has a molecular weight of 256.28 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethylsulfanyl)phenyl]-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 3373689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).