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

C13H16N2OS — CID 118538010

IUPAC5-(4-ethylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one
SMILESCCSc1ccc(-c2[nH]n(C)c(=O)c2C)cc1
InChIInChI=1S/C13H16N2OS/c1-4-17-11-7-5-10(6-8-11)12-9(2)13(16)15(3)14-12/h5-8,14H,4H2,1-3H3
InChIKeyUSWATHKMMGAOMH-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.80
Rot. Bonds3

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

5-(4-ethylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one (PubChem CID 118538010) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 5-(4-ethylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(4-ethylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one
PubChem CID118538010
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name5-(4-ethylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one
SMILESCCSc1ccc(-c2[nH]n(C)c(=O)c2C)cc1
InChIInChI=1S/C13H16N2OS/c1-4-17-11-7-5-10(6-8-11)12-9(2)13(16)15(3)14-12/h5-8,14H,4H2,1-3H3
InChIKeyUSWATHKMMGAOMH-UHFFFAOYSA-N
XLogP2.80
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.80
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
2-tert-butyl-5-methyl-4-(4-methylphenyl)sulfanyl-1H-pyrazol-3-one
CID 2049502
1-methyl-4-[(4-methylthiophenyl)methyl]-3-(trifluoromethyl)-2H-pyrazol-5-one
CID 10518446
2,4-dihydro-1H-thiochromeno[4,3-c]pyrazol-3-one
CID 44380408
2-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one
CID 10518445
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
2-methyl-4-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-one
CID 19782079

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 5-(4-ethylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one (CID 118538010) is 5-(4-ethylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-(4-ethylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 5-(4-ethylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one is CCSc1ccc(-c2[nH]n(C)c(=O)c2C)cc1.
What is the InChIKey of 5-(4-ethylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one?
The InChIKey is USWATHKMMGAOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-4-17-11-7-5-10(6-8-11)12-9(2)13(16)15(3)14-12/h5-8,14H,4H2,1-3H3.
What are the key properties of 5-(4-ethylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one?
5-(4-ethylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one has a molecular weight of 248.35 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 118538010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).