3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole-4-carbaldehyde

C9H14N2O3S — CID 60915802

IUPAC3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole-4-carbaldehyde
SMILESCc1nn(CCS(C)(=O)=O)c(C)c1C=O
InChIInChI=1S/C9H14N2O3S/c1-7-9(6-12)8(2)11(10-7)4-5-15(3,13)14/h6H,4-5H2,1-3H3
InChIKeyZXXOHEWQYHWHMY-UHFFFAOYSA-N
MW230.29 g/mol
LogP0.36
Rot. Bonds4

About 3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole-4-carbaldehyde

3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole-4-carbaldehyde (PubChem CID 60915802) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole-4-carbaldehyde
PubChem CID60915802
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole-4-carbaldehyde
SMILESCc1nn(CCS(C)(=O)=O)c(C)c1C=O
InChIInChI=1S/C9H14N2O3S/c1-7-9(6-12)8(2)11(10-7)4-5-15(3,13)14/h6H,4-5H2,1-3H3
InChIKeyZXXOHEWQYHWHMY-UHFFFAOYSA-N
XLogP0.36
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole-4-carbaldehyde (CID 60915802) is 3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole-4-carbaldehyde is Cc1nn(CCS(C)(=O)=O)c(C)c1C=O.
What is the InChIKey of 3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole-4-carbaldehyde?
The InChIKey is ZXXOHEWQYHWHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-7-9(6-12)8(2)11(10-7)4-5-15(3,13)14/h6H,4-5H2,1-3H3.
What are the key properties of 3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole-4-carbaldehyde?
3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole-4-carbaldehyde has a molecular weight of 230.29 g/mol, XLogP of 0.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 60915802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).