3-(2-bromo-4-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazole-4-carbaldehyde

C13H12BrFN2O3S — CID 81042964

IUPAC3-(2-bromo-4-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazole-4-carbaldehyde
SMILESCS(=O)(=O)CCn1cc(C=O)c(-c2ccc(F)cc2Br)n1
InChIInChI=1S/C13H12BrFN2O3S/c1-21(19,20)5-4-17-7-9(8-18)13(16-17)11-3-2-10(15)6-12(11)14/h2-3,6-8H,4-5H2,1H3
InChIKeyHTNJRGNTBOQWSB-UHFFFAOYSA-N
MW375.22 g/mol
LogP2.31
Rot. Bonds5

About 3-(2-bromo-4-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazole-4-carbaldehyde

3-(2-bromo-4-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazole-4-carbaldehyde (PubChem CID 81042964) has the molecular formula C13H12BrFN2O3S and a molecular weight of 375.22 g/mol. Its IUPAC name is 3-(2-bromo-4-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(2-bromo-4-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazole-4-carbaldehyde
PubChem CID81042964
Molecular FormulaC13H12BrFN2O3S
Molecular Weight375.22 g/mol
Exact Mass373.97
IUPAC Name3-(2-bromo-4-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazole-4-carbaldehyde
SMILESCS(=O)(=O)CCn1cc(C=O)c(-c2ccc(F)cc2Br)n1
InChIInChI=1S/C13H12BrFN2O3S/c1-21(19,20)5-4-17-7-9(8-18)13(16-17)11-3-2-10(15)6-12(11)14/h2-3,6-8H,4-5H2,1H3
InChIKeyHTNJRGNTBOQWSB-UHFFFAOYSA-N
XLogP2.31
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 52.31
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

3-(2,5-difluorophenyl)-1-ethylpyrazole-4-carbaldehyde
CID 61264153
3-(2-bromo-4-fluorophenyl)-1-pyridin-2-ylpyrazole-4-carbaldehyde
CID 81041731
3-(2-chloro-4-fluorophenyl)-1-(2-ethylsulfonylethyl)pyrazol-4-amine
CID 83207843
3-(2-bromophenyl)-1-methylpyrazole-4-carbaldehyde
CID 43141306
3-(2,5-difluorophenyl)-1-(2-ethylsulfonylethyl)pyrazol-4-amine
CID 83208419
3-(2,3-difluorophenyl)-1-propylpyrazole-4-carbaldehyde
CID 112568791
3-[3-(2-bromophenyl)-4-formylpyrazol-1-yl]propanenitrile
CID 3610684
3-(2,4-dichloro-5-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazol-4-amine
CID 83207928
3-(2-fluoro-4,5-dimethoxyphenyl)-1-propylpyrazole-4-carbaldehyde
CID 81042479
3-[5-bromo-2-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carbaldehyde
CID 104653628
3-(2,4-dimethoxyphenyl)-1-propylpyrazole-4-carbaldehyde
CID 61266471
1-cyclopentyl-3-(4-fluoro-2-methylphenyl)pyrazole-4-carbaldehyde
CID 63864957

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-(2-bromo-4-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazole-4-carbaldehyde (CID 81042964) is 3-(2-bromo-4-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(2-bromo-4-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-(2-bromo-4-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazole-4-carbaldehyde is CS(=O)(=O)CCn1cc(C=O)c(-c2ccc(F)cc2Br)n1.
What is the InChIKey of 3-(2-bromo-4-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazole-4-carbaldehyde?
The InChIKey is HTNJRGNTBOQWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O3S/c1-21(19,20)5-4-17-7-9(8-18)13(16-17)11-3-2-10(15)6-12(11)14/h2-3,6-8H,4-5H2,1H3.
What are the key properties of 3-(2-bromo-4-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazole-4-carbaldehyde?
3-(2-bromo-4-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazole-4-carbaldehyde has a molecular weight of 375.22 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-fluorophenyl)-1-(2-methylsulfonylethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 81042964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).