2-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde

C12H12N2O2S — CID 118538157

IUPAC2-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde
SMILESCSc1ccc(-c2[nH]n(C)c(=O)c2C=O)cc1
InChIInChI=1S/C12H12N2O2S/c1-14-12(16)10(7-15)11(13-14)8-3-5-9(17-2)6-4-8/h3-7,13H,1-2H3
InChIKeyZUQGLBLYVYJSAR-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.91
Rot. Bonds3

About 2-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde

2-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde (PubChem CID 118538157) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name2-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde
PubChem CID118538157
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name2-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde
SMILESCSc1ccc(-c2[nH]n(C)c(=O)c2C=O)cc1
InChIInChI=1S/C12H12N2O2S/c1-14-12(16)10(7-15)11(13-14)8-3-5-9(17-2)6-4-8/h3-7,13H,1-2H3
InChIKeyZUQGLBLYVYJSAR-UHFFFAOYSA-N
XLogP1.91
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

CID 44380445
CID 44380445
CID 21121683
CID 21121683
CID 84685379
CID 84685379
CID 84685381
CID 84685381
CID 118537998
CID 118537998
CID 118538058
CID 118538058
CID 118538178
CID 118538178
CID 118538213
CID 118538213
CID 84685380
CID 84685380
CID 71671582
CID 71671582
CID 82470308
CID 82470308
CID 84681744
CID 84681744

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 2-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde (CID 118538157) is 2-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 2-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 2-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde is CSc1ccc(-c2[nH]n(C)c(=O)c2C=O)cc1.
What is the InChIKey of 2-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde?
The InChIKey is ZUQGLBLYVYJSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-14-12(16)10(7-15)11(13-14)8-3-5-9(17-2)6-4-8/h3-7,13H,1-2H3.
What are the key properties of 2-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde?
2-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde has a molecular weight of 248.31 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 118538157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).