3-(4-fluorophenyl)-1-methylsulfonylpyrazole-4-carbaldehyde

C11H9FN2O3S — CID 89410378

IUPAC3-(4-fluorophenyl)-1-methylsulfonylpyrazole-4-carbaldehyde
SMILESCS(=O)(=O)n1cc(C=O)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C11H9FN2O3S/c1-18(16,17)14-6-9(7-15)11(13-14)8-2-4-10(12)5-3-8/h2-7H,1H3
InChIKeyBYYDZTLFAFTENZ-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.31
Rot. Bonds3

About 3-(4-fluorophenyl)-1-methylsulfonylpyrazole-4-carbaldehyde

3-(4-fluorophenyl)-1-methylsulfonylpyrazole-4-carbaldehyde (PubChem CID 89410378) has the molecular formula C11H9FN2O3S and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-methylsulfonylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-methylsulfonylpyrazole-4-carbaldehyde
PubChem CID89410378
Molecular FormulaC11H9FN2O3S
Molecular Weight268.27 g/mol
Exact Mass268.03
IUPAC Name3-(4-fluorophenyl)-1-methylsulfonylpyrazole-4-carbaldehyde
SMILESCS(=O)(=O)n1cc(C=O)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C11H9FN2O3S/c1-18(16,17)14-6-9(7-15)11(13-14)8-2-4-10(12)5-3-8/h2-7H,1H3
InChIKeyBYYDZTLFAFTENZ-UHFFFAOYSA-N
XLogP1.31
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.31
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-(4-fluorophenyl)-1-methylsulfonylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(4-fluorophenyl)-1-methylsulfonylpyrazole-4-carbaldehyde (CID 89410378) is 3-(4-fluorophenyl)-1-methylsulfonylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(4-fluorophenyl)-1-methylsulfonylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-(4-fluorophenyl)-1-methylsulfonylpyrazole-4-carbaldehyde is CS(=O)(=O)n1cc(C=O)c(-c2ccc(F)cc2)n1.
What is the InChIKey of 3-(4-fluorophenyl)-1-methylsulfonylpyrazole-4-carbaldehyde?
The InChIKey is BYYDZTLFAFTENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O3S/c1-18(16,17)14-6-9(7-15)11(13-14)8-2-4-10(12)5-3-8/h2-7H,1H3.
What are the key properties of 3-(4-fluorophenyl)-1-methylsulfonylpyrazole-4-carbaldehyde?
3-(4-fluorophenyl)-1-methylsulfonylpyrazole-4-carbaldehyde has a molecular weight of 268.27 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-methylsulfonylpyrazole-4-carbaldehyde is sourced from PubChem (CID 89410378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).