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

C12H11FN2O2S — CID 118538213

IUPAC5-(3-fluoro-4-methylsulfanylphenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde
SMILESCSc1ccc(-c2[nH]n(C)c(=O)c2C=O)cc1F
InChIInChI=1S/C12H11FN2O2S/c1-15-12(17)8(6-16)11(14-15)7-3-4-10(18-2)9(13)5-7/h3-6,14H,1-2H3
InChIKeyFZEUHNSJOQSJKD-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.05
Rot. Bonds3

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

5-(3-fluoro-4-methylsulfanylphenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde (PubChem CID 118538213) has the molecular formula C12H11FN2O2S and a molecular weight of 266.30 g/mol. Its IUPAC name is 5-(3-fluoro-4-methylsulfanylphenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(3-fluoro-4-methylsulfanylphenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde
PubChem CID118538213
Molecular FormulaC12H11FN2O2S
Molecular Weight266.30 g/mol
Exact Mass266.05
IUPAC Name5-(3-fluoro-4-methylsulfanylphenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde
SMILESCSc1ccc(-c2[nH]n(C)c(=O)c2C=O)cc1F
InChIInChI=1S/C12H11FN2O2S/c1-15-12(17)8(6-16)11(14-15)7-3-4-10(18-2)9(13)5-7/h3-6,14H,1-2H3
InChIKeyFZEUHNSJOQSJKD-UHFFFAOYSA-N
XLogP2.05
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.05
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

1-methyl-4-[(4-methylthiophenyl)methyl]-3-(trifluoromethyl)-2H-pyrazol-5-one
CID 10518446
3H-Pyrazol-3-one,1,2-dihydro-4-[[4-(methylthio)phenyl]methyl]-5-(trifluoromethyl)-
CID 21121683
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
2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 118538254
5-(2-fluorophenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carbaldehyde
CID 118538541
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-(4-methylsulfanylphenyl)-1H-pyrazol-3-one
CID 86063726

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-methylsulfanylphenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-(3-fluoro-4-methylsulfanylphenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde (CID 118538213) is 5-(3-fluoro-4-methylsulfanylphenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(3-fluoro-4-methylsulfanylphenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-(3-fluoro-4-methylsulfanylphenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde is CSc1ccc(-c2[nH]n(C)c(=O)c2C=O)cc1F.
What is the InChIKey of 5-(3-fluoro-4-methylsulfanylphenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde?
The InChIKey is FZEUHNSJOQSJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2S/c1-15-12(17)8(6-16)11(14-15)7-3-4-10(18-2)9(13)5-7/h3-6,14H,1-2H3.
What are the key properties of 5-(3-fluoro-4-methylsulfanylphenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde?
5-(3-fluoro-4-methylsulfanylphenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde has a molecular weight of 266.30 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-methylsulfanylphenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 118538213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).