4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-1-ethyl-3-methylpyrazole

C13H13BrClFN2O — CID 82716519

IUPAC4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)c(Br)c1COc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H13BrClFN2O/c1-3-18-12(13(14)8(2)17-18)7-19-9-4-5-10(15)11(16)6-9/h4-6H,3,7H2,1-2H3
InChIKeyFXOSXDUXRPEZFI-UHFFFAOYSA-N
MW347.62 g/mol
LogP4.35
Rot. Bonds4

About 4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-1-ethyl-3-methylpyrazole

4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-1-ethyl-3-methylpyrazole (PubChem CID 82716519) has the molecular formula C13H13BrClFN2O and a molecular weight of 347.62 g/mol. Its IUPAC name is 4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-1-ethyl-3-methylpyrazole.

Molecular Properties

Compound Name4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-1-ethyl-3-methylpyrazole
PubChem CID82716519
Molecular FormulaC13H13BrClFN2O
Molecular Weight347.62 g/mol
Exact Mass345.99
IUPAC Name4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)c(Br)c1COc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H13BrClFN2O/c1-3-18-12(13(14)8(2)17-18)7-19-9-4-5-10(15)11(16)6-9/h4-6H,3,7H2,1-2H3
InChIKeyFXOSXDUXRPEZFI-UHFFFAOYSA-N
XLogP4.35
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.62
LogP ≤ 54.35
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-ethyl-3-methylpyrazole?
The IUPAC name of 4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-1-ethyl-3-methylpyrazole (CID 82716519) is 4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-1-ethyl-3-methylpyrazole.
What is the SMILES notation for 4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-1-ethyl-3-methylpyrazole?
The canonical SMILES for 4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-1-ethyl-3-methylpyrazole is CCn1nc(C)c(Br)c1COc1ccc(Cl)c(F)c1.
What is the InChIKey of 4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-1-ethyl-3-methylpyrazole?
The InChIKey is FXOSXDUXRPEZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClFN2O/c1-3-18-12(13(14)8(2)17-18)7-19-9-4-5-10(15)11(16)6-9/h4-6H,3,7H2,1-2H3.
What are the key properties of 4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-1-ethyl-3-methylpyrazole?
4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-1-ethyl-3-methylpyrazole has a molecular weight of 347.62 g/mol, XLogP of 4.35, 4 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-ethyl-3-methylpyrazole is sourced from PubChem (CID 82716519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).