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

C11H9FN2O2S — CID 144527755

IUPAC3-(4-fluorophenyl)-1-methylsulfinylpyrazole-4-carbaldehyde
SMILESCS(=O)n1cc(C=O)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C11H9FN2O2S/c1-17(16)14-6-9(7-15)11(13-14)8-2-4-10(12)5-3-8/h2-7H,1H3
InChIKeyOPKSSHZXGIDGNB-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.64
Rot. Bonds3

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

3-(4-fluorophenyl)-1-methylsulfinylpyrazole-4-carbaldehyde (PubChem CID 144527755) has the molecular formula C11H9FN2O2S and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-methylsulfinylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-methylsulfinylpyrazole-4-carbaldehyde
PubChem CID144527755
Molecular FormulaC11H9FN2O2S
Molecular Weight252.27 g/mol
Exact Mass252.04
IUPAC Name3-(4-fluorophenyl)-1-methylsulfinylpyrazole-4-carbaldehyde
SMILESCS(=O)n1cc(C=O)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C11H9FN2O2S/c1-17(16)14-6-9(7-15)11(13-14)8-2-4-10(12)5-3-8/h2-7H,1H3
InChIKeyOPKSSHZXGIDGNB-UHFFFAOYSA-N
XLogP1.64
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methylsulfinylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(4-fluorophenyl)-1-methylsulfinylpyrazole-4-carbaldehyde (CID 144527755) is 3-(4-fluorophenyl)-1-methylsulfinylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(4-fluorophenyl)-1-methylsulfinylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-(4-fluorophenyl)-1-methylsulfinylpyrazole-4-carbaldehyde is CS(=O)n1cc(C=O)c(-c2ccc(F)cc2)n1.
What is the InChIKey of 3-(4-fluorophenyl)-1-methylsulfinylpyrazole-4-carbaldehyde?
The InChIKey is OPKSSHZXGIDGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O2S/c1-17(16)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-methylsulfinylpyrazole-4-carbaldehyde?
3-(4-fluorophenyl)-1-methylsulfinylpyrazole-4-carbaldehyde has a molecular weight of 252.27 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-methylsulfinylpyrazole-4-carbaldehyde is sourced from PubChem (CID 144527755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).