1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole-4-carbaldehyde

C17H13FN2O3S — CID 166792007

IUPAC1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole-4-carbaldehyde
SMILESCS(=O)(=O)c1ccc(-c2nn(-c3ccc(F)cc3)cc2C=O)cc1
InChIInChI=1S/C17H13FN2O3S/c1-24(22,23)16-8-2-12(3-9-16)17-13(11-21)10-20(19-17)15-6-4-14(18)5-7-15/h2-11H,1H3
InChIKeyMOACDQLNNBHONI-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.89
Rot. Bonds4

About 1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole-4-carbaldehyde

1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole-4-carbaldehyde (PubChem CID 166792007) has the molecular formula C17H13FN2O3S and a molecular weight of 344.37 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole-4-carbaldehyde
PubChem CID166792007
Molecular FormulaC17H13FN2O3S
Molecular Weight344.37 g/mol
Exact Mass344.06
IUPAC Name1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole-4-carbaldehyde
SMILESCS(=O)(=O)c1ccc(-c2nn(-c3ccc(F)cc3)cc2C=O)cc1
InChIInChI=1S/C17H13FN2O3S/c1-24(22,23)16-8-2-12(3-9-16)17-13(11-21)10-20(19-17)15-6-4-14(18)5-7-15/h2-11H,1H3
InChIKeyMOACDQLNNBHONI-UHFFFAOYSA-N
XLogP2.89
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-Diphenyl-1H-pyrazole-4-carboxaldehyde
CID 555820
3-(4-fluorophenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde
CID 700989
1-Phenyl-3-(thiophen-2-yl)-1H-pyrazole-4-carbaldehyde
CID 620226
Pyrazolyl benzenesulfonamide derivative, 7a
CID 57411990
Pyrazolyl benzenesulfonamide derivative, 7b
CID 57411991
3-Phenyl-1-P-tolyl-1H-pyrazole-4-carbaldehyde
CID 3827316
4-[3-(4-Fluorophenyl)-4-(hydrazinecarbonyl)pyrazol-1-yl]benzenesulfonamide
CID 76318218
3-(4-Fluorophenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carboxamide
CID 76332758
N-(2-methyl-5-methylsulfonylphenyl)-1-phenyl-5-propylpyrazole-4-carboxamide
CID 118725459
1-Phenyl-3-p-tolyl-1h-pyrazole-4-carbaldehyde
CID 689801
3-(2-methylphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde
CID 2497442
3-(4-(Methylsulfanyl)phenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde
CID 4658223

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole-4-carbaldehyde (CID 166792007) is 1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole-4-carbaldehyde is CS(=O)(=O)c1ccc(-c2nn(-c3ccc(F)cc3)cc2C=O)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole-4-carbaldehyde?
The InChIKey is MOACDQLNNBHONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O3S/c1-24(22,23)16-8-2-12(3-9-16)17-13(11-21)10-20(19-17)15-6-4-14(18)5-7-15/h2-11H,1H3.
What are the key properties of 1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole-4-carbaldehyde?
1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole-4-carbaldehyde has a molecular weight of 344.37 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 166792007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).