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

C13H16N2OS — CID 118538268

IUPAC2,4-dimethyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one
SMILESCSc1ccc(-c2[nH]n(C)c(=O)c2C)cc1C
InChIInChI=1S/C13H16N2OS/c1-8-7-10(5-6-11(8)17-4)12-9(2)13(16)15(3)14-12/h5-7,14H,1-4H3
InChIKeyKLJCPHMSOHJHFI-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.72
Rot. Bonds2

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

2,4-dimethyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one (PubChem CID 118538268) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 2,4-dimethyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2,4-dimethyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one
PubChem CID118538268
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name2,4-dimethyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one
SMILESCSc1ccc(-c2[nH]n(C)c(=O)c2C)cc1C
InChIInChI=1S/C13H16N2OS/c1-8-7-10(5-6-11(8)17-4)12-9(2)13(16)15(3)14-12/h5-7,14H,1-4H3
InChIKeyKLJCPHMSOHJHFI-UHFFFAOYSA-N
XLogP2.72
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one?
The IUPAC name of 2,4-dimethyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one (CID 118538268) is 2,4-dimethyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2,4-dimethyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one?
The canonical SMILES for 2,4-dimethyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one is CSc1ccc(-c2[nH]n(C)c(=O)c2C)cc1C.
What is the InChIKey of 2,4-dimethyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one?
The InChIKey is KLJCPHMSOHJHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-8-7-10(5-6-11(8)17-4)12-9(2)13(16)15(3)14-12/h5-7,14H,1-4H3.
What are the key properties of 2,4-dimethyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one?
2,4-dimethyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one has a molecular weight of 248.35 g/mol, XLogP of 2.72, 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-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 118538268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).