5-(3-fluoro-4-methylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one

C12H13FN2OS — CID 118538058

IUPAC5-(3-fluoro-4-methylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one
SMILESCSc1ccc(-c2[nH]n(C)c(=O)c2C)cc1F
InChIInChI=1S/C12H13FN2OS/c1-7-11(14-15(2)12(7)16)8-4-5-10(17-3)9(13)6-8/h4-6,14H,1-3H3
InChIKeyWYWOFDWASZTCKO-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.55
Rot. Bonds2

About 5-(3-fluoro-4-methylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one

5-(3-fluoro-4-methylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one (PubChem CID 118538058) has the molecular formula C12H13FN2OS and a molecular weight of 252.31 g/mol. Its IUPAC name is 5-(3-fluoro-4-methylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(3-fluoro-4-methylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one
PubChem CID118538058
Molecular FormulaC12H13FN2OS
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name5-(3-fluoro-4-methylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one
SMILESCSc1ccc(-c2[nH]n(C)c(=O)c2C)cc1F
InChIInChI=1S/C12H13FN2OS/c1-7-11(14-15(2)12(7)16)8-4-5-10(17-3)9(13)6-8/h4-6,14H,1-3H3
InChIKeyWYWOFDWASZTCKO-UHFFFAOYSA-N
XLogP2.55
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-3-{[(4-methylphenyl)sulfanyl]methyl}-1H-pyrazol-5-ol
CID 1489523
1,2-dihydro-4-((4-(methylthio)phenyl)methyl)-5-(trifluoromethyl)-3H-pyrazol-3-one
CID 9860728
1-methyl-4-[(4-methylthiophenyl)methyl]-3-(trifluoromethyl)-2H-pyrazol-5-one
CID 10518446
2-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one
CID 10518445
1,2-Dimethyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-one
CID 10519472
2-benzyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 10738415
2-(2,2,2-Trifluoroethyl)-1,4-dihydrothiochromeno[4,3-c]pyrazol-3-one
CID 44380229
2-Methyl-1,4-dihydrothiochromeno[4,3-c]pyrazol-3-one
CID 44380445
3H-Pyrazol-3-one, 1,2-dihydro-2,4-dimethyl-5-phenyl-
CID 10899399
4-(2-Aminoethyl)-5-(2-(methylthio)phenyl)-1H-pyrazol-3(2H)-one
CID 17389920
3H-Pyrazol-3-one,1,2-dihydro-4-[[4-(methylthio)phenyl]methyl]-5-(trifluoromethyl)-
CID 21121683
5-(4-Fluorophenyl)-4-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one
CID 11220316

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-methylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 5-(3-fluoro-4-methylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one (CID 118538058) is 5-(3-fluoro-4-methylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-(3-fluoro-4-methylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 5-(3-fluoro-4-methylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one is CSc1ccc(-c2[nH]n(C)c(=O)c2C)cc1F.
What is the InChIKey of 5-(3-fluoro-4-methylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one?
The InChIKey is WYWOFDWASZTCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2OS/c1-7-11(14-15(2)12(7)16)8-4-5-10(17-3)9(13)6-8/h4-6,14H,1-3H3.
What are the key properties of 5-(3-fluoro-4-methylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one?
5-(3-fluoro-4-methylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one has a molecular weight of 252.31 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-methylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 118538058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).