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

C12H14N2OS — CID 118538606

IUPAC2-methyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one
SMILESCSc1ccc(-c2cc(=O)n(C)[nH]2)cc1C
InChIInChI=1S/C12H14N2OS/c1-8-6-9(4-5-11(8)16-3)10-7-12(15)14(2)13-10/h4-7,13H,1-3H3
InChIKeyOEGZVAJDTYFZRQ-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.41
Rot. Bonds2

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

2-methyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one (PubChem CID 118538606) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-methyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-methyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one
PubChem CID118538606
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name2-methyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one
SMILESCSc1ccc(-c2cc(=O)n(C)[nH]2)cc1C
InChIInChI=1S/C12H14N2OS/c1-8-6-9(4-5-11(8)16-3)10-7-12(15)14(2)13-10/h4-7,13H,1-3H3
InChIKeyOEGZVAJDTYFZRQ-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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one?
The IUPAC name of 2-methyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one (CID 118538606) is 2-methyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-methyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-methyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one is CSc1ccc(-c2cc(=O)n(C)[nH]2)cc1C.
What is the InChIKey of 2-methyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one?
The InChIKey is OEGZVAJDTYFZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-8-6-9(4-5-11(8)16-3)10-7-12(15)14(2)13-10/h4-7,13H,1-3H3.
What are the key properties of 2-methyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one?
2-methyl-5-(3-methyl-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-methyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 118538606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).