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

C12H12N2O2S — CID 118538234

IUPAC2-methyl-5-(2-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde
SMILESCSc1ccccc1-c1[nH]n(C)c(=O)c1C=O
InChIInChI=1S/C12H12N2O2S/c1-14-12(16)9(7-15)11(13-14)8-5-3-4-6-10(8)17-2/h3-7,13H,1-2H3
InChIKeyMVIPAAXJFACMPI-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.91
Rot. Bonds3

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

2-methyl-5-(2-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde (PubChem CID 118538234) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-methyl-5-(2-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name2-methyl-5-(2-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde
PubChem CID118538234
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name2-methyl-5-(2-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde
SMILESCSc1ccccc1-c1[nH]n(C)c(=O)c1C=O
InChIInChI=1S/C12H12N2O2S/c1-14-12(16)9(7-15)11(13-14)8-5-3-4-6-10(8)17-2/h3-7,13H,1-2H3
InChIKeyMVIPAAXJFACMPI-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

2-Methyl-1,4-dihydrothiochromeno[4,3-c]pyrazol-3-one
CID 44380445
4-(2-Aminoethyl)-5-(2-(methylthio)phenyl)-1H-pyrazol-3(2H)-one
CID 17389920
5-(2-fluorophenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde
CID 84685379
5-(4-fluorophenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde
CID 84685381
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
5-(3-fluoro-4-methylsulfanylphenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde
CID 118538213
5-(3-fluorophenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde
CID 84685380
5-hydroxy-1-methyl-3-phenyl-1H-pyrazole-4-carbaldehyde
CID 71671582
2-methyl-5-(2-methylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde
CID 84681744
2-methyl-5-(4-methylsulfanylphenyl)-1H-pyrazol-3-one
CID 86063726

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 2-methyl-5-(2-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde (CID 118538234) is 2-methyl-5-(2-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 2-methyl-5-(2-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 2-methyl-5-(2-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde is CSc1ccccc1-c1[nH]n(C)c(=O)c1C=O.
What is the InChIKey of 2-methyl-5-(2-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde?
The InChIKey is MVIPAAXJFACMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-14-12(16)9(7-15)11(13-14)8-5-3-4-6-10(8)17-2/h3-7,13H,1-2H3.
What are the key properties of 2-methyl-5-(2-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde?
2-methyl-5-(2-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-(2-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 118538234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).