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

C13H13BrClFN2O — CID 82716441

IUPAC4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-3-ethyl-1-methylpyrazole
SMILESCCc1nn(C)c(COc2ccc(Cl)c(F)c2)c1Br
InChIInChI=1S/C13H13BrClFN2O/c1-3-11-13(14)12(18(2)17-11)7-19-8-4-5-9(15)10(16)6-8/h4-6H,3,7H2,1-2H3
InChIKeyCCFZXNLDICQUIW-UHFFFAOYSA-N
MW347.62 g/mol
LogP4.12
Rot. Bonds4

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

4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-3-ethyl-1-methylpyrazole (PubChem CID 82716441) 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]-3-ethyl-1-methylpyrazole.

Molecular Properties

Compound Name4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-3-ethyl-1-methylpyrazole
PubChem CID82716441
Molecular FormulaC13H13BrClFN2O
Molecular Weight347.62 g/mol
Exact Mass345.99
IUPAC Name4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-3-ethyl-1-methylpyrazole
SMILESCCc1nn(C)c(COc2ccc(Cl)c(F)c2)c1Br
InChIInChI=1S/C13H13BrClFN2O/c1-3-11-13(14)12(18(2)17-11)7-19-8-4-5-9(15)10(16)6-8/h4-6H,3,7H2,1-2H3
InChIKeyCCFZXNLDICQUIW-UHFFFAOYSA-N
XLogP4.12
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 ≤ 54.12
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]-3-ethyl-1-methylpyrazole?
The IUPAC name of 4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-3-ethyl-1-methylpyrazole (CID 82716441) is 4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-3-ethyl-1-methylpyrazole.
What is the SMILES notation for 4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-3-ethyl-1-methylpyrazole?
The canonical SMILES for 4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-3-ethyl-1-methylpyrazole is CCc1nn(C)c(COc2ccc(Cl)c(F)c2)c1Br.
What is the InChIKey of 4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-3-ethyl-1-methylpyrazole?
The InChIKey is CCFZXNLDICQUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClFN2O/c1-3-11-13(14)12(18(2)17-11)7-19-8-4-5-9(15)10(16)6-8/h4-6H,3,7H2,1-2H3.
What are the key properties of 4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-3-ethyl-1-methylpyrazole?
4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-3-ethyl-1-methylpyrazole has a molecular weight of 347.62 g/mol, XLogP of 4.12, 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]-3-ethyl-1-methylpyrazole is sourced from PubChem (CID 82716441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).