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

C14H15BrClFN2O — CID 82717240

IUPAC4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-1,3-diethylpyrazole
SMILESCCc1nn(CC)c(COc2ccc(Cl)c(F)c2)c1Br
InChIInChI=1S/C14H15BrClFN2O/c1-3-12-14(15)13(19(4-2)18-12)8-20-9-5-6-10(16)11(17)7-9/h5-7H,3-4,8H2,1-2H3
InChIKeyKPORPTNMULCHJD-UHFFFAOYSA-N
MW361.64 g/mol
LogP4.60
Rot. Bonds5

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

4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-1,3-diethylpyrazole (PubChem CID 82717240) has the molecular formula C14H15BrClFN2O and a molecular weight of 361.64 g/mol. Its IUPAC name is 4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-1,3-diethylpyrazole.

Molecular Properties

Compound Name4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-1,3-diethylpyrazole
PubChem CID82717240
Molecular FormulaC14H15BrClFN2O
Molecular Weight361.64 g/mol
Exact Mass360.00
IUPAC Name4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-1,3-diethylpyrazole
SMILESCCc1nn(CC)c(COc2ccc(Cl)c(F)c2)c1Br
InChIInChI=1S/C14H15BrClFN2O/c1-3-12-14(15)13(19(4-2)18-12)8-20-9-5-6-10(16)11(17)7-9/h5-7H,3-4,8H2,1-2H3
InChIKeyKPORPTNMULCHJD-UHFFFAOYSA-N
XLogP4.60
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.64
LogP ≤ 54.60
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-diethylpyrazole?
The IUPAC name of 4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-1,3-diethylpyrazole (CID 82717240) is 4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-1,3-diethylpyrazole.
What is the SMILES notation for 4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-1,3-diethylpyrazole?
The canonical SMILES for 4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-1,3-diethylpyrazole is CCc1nn(CC)c(COc2ccc(Cl)c(F)c2)c1Br.
What is the InChIKey of 4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-1,3-diethylpyrazole?
The InChIKey is KPORPTNMULCHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClFN2O/c1-3-12-14(15)13(19(4-2)18-12)8-20-9-5-6-10(16)11(17)7-9/h5-7H,3-4,8H2,1-2H3.
What are the key properties of 4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-1,3-diethylpyrazole?
4-bromo-5-[(4-chloro-3-fluorophenoxy)methyl]-1,3-diethylpyrazole has a molecular weight of 361.64 g/mol, XLogP of 4.60, 5 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-diethylpyrazole is sourced from PubChem (CID 82717240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).