4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-1,3-dimethylpyrazole

C12H11BrClFN2O — CID 82717080

IUPAC4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-1,3-dimethylpyrazole
SMILESCc1nn(C)c(COc2ccc(Cl)c(F)c2)c1Br
InChIInChI=1S/C12H11BrClFN2O/c1-7-12(13)11(17(2)16-7)6-18-8-3-4-9(14)10(15)5-8/h3-5H,6H2,1-2H3
InChIKeyBCTKAPTXNOXICJ-UHFFFAOYSA-N
MW333.59 g/mol
LogP3.86
Rot. Bonds3

About 4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-1,3-dimethylpyrazole

4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-1,3-dimethylpyrazole (PubChem CID 82717080) has the molecular formula C12H11BrClFN2O and a molecular weight of 333.59 g/mol. Its IUPAC name is 4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-1,3-dimethylpyrazole.

Molecular Properties

Compound Name4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-1,3-dimethylpyrazole
PubChem CID82717080
Molecular FormulaC12H11BrClFN2O
Molecular Weight333.59 g/mol
Exact Mass331.97
IUPAC Name4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-1,3-dimethylpyrazole
SMILESCc1nn(C)c(COc2ccc(Cl)c(F)c2)c1Br
InChIInChI=1S/C12H11BrClFN2O/c1-7-12(13)11(17(2)16-7)6-18-8-3-4-9(14)10(15)5-8/h3-5H,6H2,1-2H3
InChIKeyBCTKAPTXNOXICJ-UHFFFAOYSA-N
XLogP3.86
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.59
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-1,3-dimethylpyrazole?
The IUPAC name of 4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-1,3-dimethylpyrazole (CID 82717080) is 4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-1,3-dimethylpyrazole.
What is the SMILES notation for 4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-1,3-dimethylpyrazole?
The canonical SMILES for 4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-1,3-dimethylpyrazole is Cc1nn(C)c(COc2ccc(Cl)c(F)c2)c1Br.
What is the InChIKey of 4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-1,3-dimethylpyrazole?
The InChIKey is BCTKAPTXNOXICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClFN2O/c1-7-12(13)11(17(2)16-7)6-18-8-3-4-9(14)10(15)5-8/h3-5H,6H2,1-2H3.
What are the key properties of 4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-1,3-dimethylpyrazole?
4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-1,3-dimethylpyrazole has a molecular weight of 333.59 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-1,3-dimethylpyrazole is sourced from PubChem (CID 82717080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).