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

C26H32N4O2S2 — CID 118541980

IUPAC2,4-dimethyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one
SMILESCSc1ccc(-c2[nH]n(C)c(=O)c2C)cc1C.CSc1ccc(-c2[nH]n(C)c(=O)c2C)cc1C
InChIInChI=1S/2C13H16N2OS/c2*1-8-7-10(5-6-11(8)17-4)12-9(2)13(16)15(3)14-12/h2*5-7,14H,1-4H3
InChIKeyOABKAHITEXJJRO-UHFFFAOYSA-N
MW496.70 g/mol
LogP5.44
Rot. Bonds4

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 118541980) has the molecular formula C26H32N4O2S2 and a molecular weight of 496.70 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 CID118541980
Molecular FormulaC26H32N4O2S2
Molecular Weight496.70 g/mol
Exact Mass496.20
IUPAC Name2,4-dimethyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one
SMILESCSc1ccc(-c2[nH]n(C)c(=O)c2C)cc1C.CSc1ccc(-c2[nH]n(C)c(=O)c2C)cc1C
InChIInChI=1S/2C13H16N2OS/c2*1-8-7-10(5-6-11(8)17-4)12-9(2)13(16)15(3)14-12/h2*5-7,14H,1-4H3
InChIKeyOABKAHITEXJJRO-UHFFFAOYSA-N
XLogP5.44
TPSA75.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.70
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-dimethyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 118537998
5-(3-fluoro-4-methylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one
CID 118538058
2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carbaldehyde
CID 118538178
2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 118538254
CID 118542068
CID 118542068
CID 118542074
CID 118542074
2-methyl-5-(4-methylsulfanylphenyl)-1H-pyrazol-3-one
CID 86063726
5-(4-ethylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one
CID 118538010
5-(3,5-dimethyl-4-methylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one
CID 118538087
2,4-dimethyl-5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazol-3-one
CID 118538242
2,4-dimethyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one
CID 118538268
4-methyl-5-(4-methylsulfanylphenyl)-2-propan-2-yl-1H-pyrazol-3-one
CID 118538301

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 118541980) 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.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 OABKAHITEXJJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H16N2OS/c2*1-8-7-10(5-6-11(8)17-4)12-9(2)13(16)15(3)14-12/h2*5-7,14H,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 496.70 g/mol, XLogP of 5.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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 118541980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).