5-(3-fluoro-4-methylsulfanylphenyl)-2-methyl-4H-pyrazol-3-one

C11H11FN2OS — CID 118538322

IUPAC5-(3-fluoro-4-methylsulfanylphenyl)-2-methyl-4H-pyrazol-3-one
SMILESCSc1ccc(C2=NN(C)C(=O)C2)cc1F
InChIInChI=1S/C11H11FN2OS/c1-14-11(15)6-9(13-14)7-3-4-10(16-2)8(12)5-7/h3-5H,6H2,1-2H3
InChIKeyFHDWZEBGVWFZNZ-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.11
Rot. Bonds2

About 5-(3-fluoro-4-methylsulfanylphenyl)-2-methyl-4H-pyrazol-3-one

5-(3-fluoro-4-methylsulfanylphenyl)-2-methyl-4H-pyrazol-3-one (PubChem CID 118538322) has the molecular formula C11H11FN2OS and a molecular weight of 238.29 g/mol. Its IUPAC name is 5-(3-fluoro-4-methylsulfanylphenyl)-2-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-(3-fluoro-4-methylsulfanylphenyl)-2-methyl-4H-pyrazol-3-one
PubChem CID118538322
Molecular FormulaC11H11FN2OS
Molecular Weight238.29 g/mol
Exact Mass238.06
IUPAC Name5-(3-fluoro-4-methylsulfanylphenyl)-2-methyl-4H-pyrazol-3-one
SMILESCSc1ccc(C2=NN(C)C(=O)C2)cc1F
InChIInChI=1S/C11H11FN2OS/c1-14-11(15)6-9(13-14)7-3-4-10(16-2)8(12)5-7/h3-5H,6H2,1-2H3
InChIKeyFHDWZEBGVWFZNZ-UHFFFAOYSA-N
XLogP2.11
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-methylsulfanylphenyl)-2-methyl-4H-pyrazol-3-one?
The IUPAC name of 5-(3-fluoro-4-methylsulfanylphenyl)-2-methyl-4H-pyrazol-3-one (CID 118538322) is 5-(3-fluoro-4-methylsulfanylphenyl)-2-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 5-(3-fluoro-4-methylsulfanylphenyl)-2-methyl-4H-pyrazol-3-one?
The canonical SMILES for 5-(3-fluoro-4-methylsulfanylphenyl)-2-methyl-4H-pyrazol-3-one is CSc1ccc(C2=NN(C)C(=O)C2)cc1F.
What is the InChIKey of 5-(3-fluoro-4-methylsulfanylphenyl)-2-methyl-4H-pyrazol-3-one?
The InChIKey is FHDWZEBGVWFZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2OS/c1-14-11(15)6-9(13-14)7-3-4-10(16-2)8(12)5-7/h3-5H,6H2,1-2H3.
What are the key properties of 5-(3-fluoro-4-methylsulfanylphenyl)-2-methyl-4H-pyrazol-3-one?
5-(3-fluoro-4-methylsulfanylphenyl)-2-methyl-4H-pyrazol-3-one has a molecular weight of 238.29 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-methylsulfanylphenyl)-2-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 118538322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).