3-(4-methylsulfanylphenyl)-5-oxo-1,2-dihydropyrazole-4-carbaldehyde

C11H10N2O2S — CID 118538403

IUPAC3-(4-methylsulfanylphenyl)-5-oxo-1,2-dihydropyrazole-4-carbaldehyde
SMILESCSc1ccc(-c2[nH][nH]c(=O)c2C=O)cc1
InChIInChI=1S/C11H10N2O2S/c1-16-8-4-2-7(3-5-8)10-9(6-14)11(15)13-12-10/h2-6H,1H3,(H2,12,13,15)
InChIKeyGBNBMOWNNPDOBT-UHFFFAOYSA-N
MW234.28 g/mol
LogP1.90
Rot. Bonds3

About 3-(4-methylsulfanylphenyl)-5-oxo-1,2-dihydropyrazole-4-carbaldehyde

3-(4-methylsulfanylphenyl)-5-oxo-1,2-dihydropyrazole-4-carbaldehyde (PubChem CID 118538403) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is 3-(4-methylsulfanylphenyl)-5-oxo-1,2-dihydropyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(4-methylsulfanylphenyl)-5-oxo-1,2-dihydropyrazole-4-carbaldehyde
PubChem CID118538403
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name3-(4-methylsulfanylphenyl)-5-oxo-1,2-dihydropyrazole-4-carbaldehyde
SMILESCSc1ccc(-c2[nH][nH]c(=O)c2C=O)cc1
InChIInChI=1S/C11H10N2O2S/c1-16-8-4-2-7(3-5-8)10-9(6-14)11(15)13-12-10/h2-6H,1H3,(H2,12,13,15)
InChIKeyGBNBMOWNNPDOBT-UHFFFAOYSA-N
XLogP1.90
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2-dihydro-4-[[4-methylthiophenyl]methyl]-5-methyl-3H-pyrazol-3-one
CID 44350983
4-(2-Aminoethyl)-5-(2-(methylthio)phenyl)-1H-pyrazol-3(2H)-one
CID 17389920
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
3-Oxo-5-phenyl-1,2-dihydropyrazole-4-carbaldehyde
CID 91623001
5-(4-Phenylsulfanylphenyl)-1,2-dihydropyrazol-3-one
CID 57298996
4-[(4-Methylthiophenyl)methyl]-5-phenyl-1,2-dihydro-3h-pyrazole-3-one
CID 66971062
5-Ethyl-4-[(4-methylsulfanylphenyl)methyl]-1,2-dihydropyrazol-3-one
CID 67335379
3-[4-(Methylsulfanyl)phenyl]-1H-pyrazol-5-ol
CID 82470308
2-methyl-5-(4-methylsulfanylphenyl)-1H-pyrazol-3-one
CID 86063726
3-(3-Methylphenyl)-5-oxo-1,2-dihydropyrazole-4-carbaldehyde
CID 88369486

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfanylphenyl)-5-oxo-1,2-dihydropyrazole-4-carbaldehyde?
The IUPAC name of 3-(4-methylsulfanylphenyl)-5-oxo-1,2-dihydropyrazole-4-carbaldehyde (CID 118538403) is 3-(4-methylsulfanylphenyl)-5-oxo-1,2-dihydropyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(4-methylsulfanylphenyl)-5-oxo-1,2-dihydropyrazole-4-carbaldehyde?
The canonical SMILES for 3-(4-methylsulfanylphenyl)-5-oxo-1,2-dihydropyrazole-4-carbaldehyde is CSc1ccc(-c2[nH][nH]c(=O)c2C=O)cc1.
What is the InChIKey of 3-(4-methylsulfanylphenyl)-5-oxo-1,2-dihydropyrazole-4-carbaldehyde?
The InChIKey is GBNBMOWNNPDOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c1-16-8-4-2-7(3-5-8)10-9(6-14)11(15)13-12-10/h2-6H,1H3,(H2,12,13,15).
What are the key properties of 3-(4-methylsulfanylphenyl)-5-oxo-1,2-dihydropyrazole-4-carbaldehyde?
3-(4-methylsulfanylphenyl)-5-oxo-1,2-dihydropyrazole-4-carbaldehyde has a molecular weight of 234.28 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylphenyl)-5-oxo-1,2-dihydropyrazole-4-carbaldehyde is sourced from PubChem (CID 118538403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).