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

C12H14N2OS — CID 118538341

IUPAC2,4-dimethyl-5-(4-methylsulfanylphenyl)-1H-pyrazol-3-one
SMILESCSc1ccc(-c2[nH]n(C)c(=O)c2C)cc1
InChIInChI=1S/C12H14N2OS/c1-8-11(13-14(2)12(8)15)9-4-6-10(16-3)7-5-9/h4-7,13H,1-3H3
InChIKeyVCVASQKPKMZXJM-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.41
Rot. Bonds2

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

2,4-dimethyl-5-(4-methylsulfanylphenyl)-1H-pyrazol-3-one (PubChem CID 118538341) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 2,4-dimethyl-5-(4-methylsulfanylphenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2,4-dimethyl-5-(4-methylsulfanylphenyl)-1H-pyrazol-3-one
PubChem CID118538341
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name2,4-dimethyl-5-(4-methylsulfanylphenyl)-1H-pyrazol-3-one
SMILESCSc1ccc(-c2[nH]n(C)c(=O)c2C)cc1
InChIInChI=1S/C12H14N2OS/c1-8-11(13-14(2)12(8)15)9-4-6-10(16-3)7-5-9/h4-7,13H,1-3H3
InChIKeyVCVASQKPKMZXJM-UHFFFAOYSA-N
XLogP2.41
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(4-Methylphenyl)thio]methyl]-1,4-dihydropyrazol-5-one
CID 4746789
1-methyl-3-{[(4-methylphenyl)sulfanyl]methyl}-1H-pyrazol-5-ol
CID 1489523
1-methyl-4-[(4-methylthiophenyl)methyl]-3-(trifluoromethyl)-2H-pyrazol-5-one
CID 10518446
1,2-dihydro-4-[[4-methylthiophenyl]methyl]-5-methyl-3H-pyrazol-3-one
CID 44350983
2-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one
CID 10518445
2-benzyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 10738415
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
1,4-Dimethyl-5-phenyl-1H-pyrazol-3-ol
CID 13014975
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
2-methyl-4-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-one
CID 19782079

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-(4-methylsulfanylphenyl)-1H-pyrazol-3-one?
The IUPAC name of 2,4-dimethyl-5-(4-methylsulfanylphenyl)-1H-pyrazol-3-one (CID 118538341) is 2,4-dimethyl-5-(4-methylsulfanylphenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2,4-dimethyl-5-(4-methylsulfanylphenyl)-1H-pyrazol-3-one?
The canonical SMILES for 2,4-dimethyl-5-(4-methylsulfanylphenyl)-1H-pyrazol-3-one is CSc1ccc(-c2[nH]n(C)c(=O)c2C)cc1.
What is the InChIKey of 2,4-dimethyl-5-(4-methylsulfanylphenyl)-1H-pyrazol-3-one?
The InChIKey is VCVASQKPKMZXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-8-11(13-14(2)12(8)15)9-4-6-10(16-3)7-5-9/h4-7,13H,1-3H3.
What are the key properties of 2,4-dimethyl-5-(4-methylsulfanylphenyl)-1H-pyrazol-3-one?
2,4-dimethyl-5-(4-methylsulfanylphenyl)-1H-pyrazol-3-one has a molecular weight of 234.32 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-(4-methylsulfanylphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 118538341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).