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

C14H18N2OS — CID 118538087

IUPAC5-(3,5-dimethyl-4-methylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one
SMILESCSc1c(C)cc(-c2[nH]n(C)c(=O)c2C)cc1C
InChIInChI=1S/C14H18N2OS/c1-8-6-11(7-9(2)13(8)18-5)12-10(3)14(17)16(4)15-12/h6-7,15H,1-5H3
InChIKeyJGRWUSBZROPYOX-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.03
Rot. Bonds2

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

5-(3,5-dimethyl-4-methylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one (PubChem CID 118538087) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 5-(3,5-dimethyl-4-methylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(3,5-dimethyl-4-methylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one
PubChem CID118538087
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name5-(3,5-dimethyl-4-methylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one
SMILESCSc1c(C)cc(-c2[nH]n(C)c(=O)c2C)cc1C
InChIInChI=1S/C14H18N2OS/c1-8-6-11(7-9(2)13(8)18-5)12-10(3)14(17)16(4)15-12/h6-7,15H,1-5H3
InChIKeyJGRWUSBZROPYOX-UHFFFAOYSA-N
XLogP3.03
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyl-4-methylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 5-(3,5-dimethyl-4-methylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one (CID 118538087) is 5-(3,5-dimethyl-4-methylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-(3,5-dimethyl-4-methylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 5-(3,5-dimethyl-4-methylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one is CSc1c(C)cc(-c2[nH]n(C)c(=O)c2C)cc1C.
What is the InChIKey of 5-(3,5-dimethyl-4-methylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one?
The InChIKey is JGRWUSBZROPYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-8-6-11(7-9(2)13(8)18-5)12-10(3)14(17)16(4)15-12/h6-7,15H,1-5H3.
What are the key properties of 5-(3,5-dimethyl-4-methylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one?
5-(3,5-dimethyl-4-methylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one has a molecular weight of 262.38 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethyl-4-methylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 118538087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).