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

C12H14N2OS — CID 118538013

IUPAC5-(4-ethylsulfanylphenyl)-2-methyl-1H-pyrazol-3-one
SMILESCCSc1ccc(-c2cc(=O)n(C)[nH]2)cc1
InChIInChI=1S/C12H14N2OS/c1-3-16-10-6-4-9(5-7-10)11-8-12(15)14(2)13-11/h4-8,13H,3H2,1-2H3
InChIKeyLNELAPBDGWGBDI-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.49
Rot. Bonds3

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

5-(4-ethylsulfanylphenyl)-2-methyl-1H-pyrazol-3-one (PubChem CID 118538013) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 5-(4-ethylsulfanylphenyl)-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(4-ethylsulfanylphenyl)-2-methyl-1H-pyrazol-3-one
PubChem CID118538013
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name5-(4-ethylsulfanylphenyl)-2-methyl-1H-pyrazol-3-one
SMILESCCSc1ccc(-c2cc(=O)n(C)[nH]2)cc1
InChIInChI=1S/C12H14N2OS/c1-3-16-10-6-4-9(5-7-10)11-8-12(15)14(2)13-11/h4-8,13H,3H2,1-2H3
InChIKeyLNELAPBDGWGBDI-UHFFFAOYSA-N
XLogP2.49
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylsulfanylphenyl)-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 5-(4-ethylsulfanylphenyl)-2-methyl-1H-pyrazol-3-one (CID 118538013) is 5-(4-ethylsulfanylphenyl)-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-(4-ethylsulfanylphenyl)-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 5-(4-ethylsulfanylphenyl)-2-methyl-1H-pyrazol-3-one is CCSc1ccc(-c2cc(=O)n(C)[nH]2)cc1.
What is the InChIKey of 5-(4-ethylsulfanylphenyl)-2-methyl-1H-pyrazol-3-one?
The InChIKey is LNELAPBDGWGBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-3-16-10-6-4-9(5-7-10)11-8-12(15)14(2)13-11/h4-8,13H,3H2,1-2H3.
What are the key properties of 5-(4-ethylsulfanylphenyl)-2-methyl-1H-pyrazol-3-one?
5-(4-ethylsulfanylphenyl)-2-methyl-1H-pyrazol-3-one has a molecular weight of 234.32 g/mol, XLogP of 2.49, 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-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 118538013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).