5-bromo-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)pyrazole

C11H9BrClFN2O — CID 126567418

IUPAC5-bromo-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)pyrazole
SMILESCOc1ccc(F)c(-n2ncc(CCl)c2Br)c1
InChIInChI=1S/C11H9BrClFN2O/c1-17-8-2-3-9(14)10(4-8)16-11(12)7(5-13)6-15-16/h2-4,6H,5H2,1H3
InChIKeyOQHSCEQXTAPRMR-UHFFFAOYSA-N
MW319.56 g/mol
LogP3.52
Rot. Bonds3

About 5-bromo-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)pyrazole

5-bromo-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)pyrazole (PubChem CID 126567418) has the molecular formula C11H9BrClFN2O and a molecular weight of 319.56 g/mol. Its IUPAC name is 5-bromo-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)pyrazole.

Molecular Properties

Compound Name5-bromo-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)pyrazole
PubChem CID126567418
Molecular FormulaC11H9BrClFN2O
Molecular Weight319.56 g/mol
Exact Mass317.96
IUPAC Name5-bromo-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)pyrazole
SMILESCOc1ccc(F)c(-n2ncc(CCl)c2Br)c1
InChIInChI=1S/C11H9BrClFN2O/c1-17-8-2-3-9(14)10(4-8)16-11(12)7(5-13)6-15-16/h2-4,6H,5H2,1H3
InChIKeyOQHSCEQXTAPRMR-UHFFFAOYSA-N
XLogP3.52
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.56
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-5-cyclopropyl-1-(2-fluoro-5-methoxyphenyl)pyrazole
CID 126567478
4-bromo-5-(chloromethyl)-3-(2-fluoro-5-methoxyphenyl)-1,2-dihydrotriazole
CID 126585517
4-(bromomethyl)-5-(5,5-dimethylcyclopenten-1-yl)-1-(2-fluoro-5-methoxyphenyl)pyrazole
CID 126567352
2-bromo-1-(chloromethyl)-4-methoxybenzene
CID 18624207
4-(chloromethyl)-5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazole
CID 114799000
1-(5-chloro-2-methoxyphenyl)-4-(chloromethyl)-5-methylpyrazole
CID 82528095
[5-bromo-1-(4-methoxyphenyl)pyrazol-4-yl]methanamine
CID 115051853
[5-bromo-1-(3-methoxyphenyl)pyrazol-4-yl]methanamine
CID 115051851
2-(chloromethyl)-3-(2-fluoro-5-methoxyphenyl)-5-methylimidazo[4,5-b]pyridine
CID 81141626
chloromethyl-[(2-fluoro-4-methoxyphenyl)methyl]-dimethylsilane
CID 19007208
4-(chloromethyl)-5-ethyl-1-(2-fluorophenyl)pyrazole
CID 66438366
5-cyclopropyl-4-[2-[3-(1-cyclopropylpropyl)phenyl]ethyl]-1-(2-fluoro-5-methoxyphenyl)pyrazole
CID 126586035

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)pyrazole?
The IUPAC name of 5-bromo-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)pyrazole (CID 126567418) is 5-bromo-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)pyrazole.
What is the SMILES notation for 5-bromo-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)pyrazole?
The canonical SMILES for 5-bromo-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)pyrazole is COc1ccc(F)c(-n2ncc(CCl)c2Br)c1.
What is the InChIKey of 5-bromo-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)pyrazole?
The InChIKey is OQHSCEQXTAPRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClFN2O/c1-17-8-2-3-9(14)10(4-8)16-11(12)7(5-13)6-15-16/h2-4,6H,5H2,1H3.
What are the key properties of 5-bromo-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)pyrazole?
5-bromo-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)pyrazole has a molecular weight of 319.56 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)pyrazole is sourced from PubChem (CID 126567418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).