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

C13H14BrFN2O — CID 83233382

IUPAC5-[(3-bromo-4-fluorophenoxy)methyl]-3-ethyl-1-methylpyrazole
SMILESCCc1cc(COc2ccc(F)c(Br)c2)n(C)n1
InChIInChI=1S/C13H14BrFN2O/c1-3-9-6-10(17(2)16-9)8-18-11-4-5-13(15)12(14)7-11/h4-7H,3,8H2,1-2H3
InChIKeyUERHMCTXMFMPJR-UHFFFAOYSA-N
MW313.17 g/mol
LogP3.46
Rot. Bonds4

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

5-[(3-bromo-4-fluorophenoxy)methyl]-3-ethyl-1-methylpyrazole (PubChem CID 83233382) has the molecular formula C13H14BrFN2O and a molecular weight of 313.17 g/mol. Its IUPAC name is 5-[(3-bromo-4-fluorophenoxy)methyl]-3-ethyl-1-methylpyrazole.

Molecular Properties

Compound Name5-[(3-bromo-4-fluorophenoxy)methyl]-3-ethyl-1-methylpyrazole
PubChem CID83233382
Molecular FormulaC13H14BrFN2O
Molecular Weight313.17 g/mol
Exact Mass312.03
IUPAC Name5-[(3-bromo-4-fluorophenoxy)methyl]-3-ethyl-1-methylpyrazole
SMILESCCc1cc(COc2ccc(F)c(Br)c2)n(C)n1
InChIInChI=1S/C13H14BrFN2O/c1-3-9-6-10(17(2)16-9)8-18-11-4-5-13(15)12(14)7-11/h4-7H,3,8H2,1-2H3
InChIKeyUERHMCTXMFMPJR-UHFFFAOYSA-N
XLogP3.46
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]-2-fluorophenyl]ethanol
CID 107719825
5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]-4-fluoroaniline
CID 103482784
2-[(3-bromo-4-fluorophenoxy)methyl]-5-ethyl-1,3,4-oxadiazole
CID 83236085
(1R)-1-[4-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]ethanamine
CID 79025613
3-[(3-bromo-4-fluorophenoxy)methyl]-4,5-dimethyl-1,2,4-triazole
CID 83236459
4-[(3-bromo-4-fluorophenoxy)methyl]-1,3-oxazole
CID 163255013
2-bromo-1-fluoro-4-(methoxymethoxy)benzene
CID 83236358
2-[(3-bromo-4-fluorophenoxy)methyl]-5-fluoropyridine
CID 163255149
5-[(3,4-difluorophenoxy)methyl]-1-methylpyrazole-3-carboxylic acid
CID 82092504
1-[4-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]ethanol
CID 102948377
1-[4-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]ethanamine
CID 102946267
2-bromo-4-[(4-bromophenyl)methoxy]-1-fluorobenzene
CID 83231614

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-fluorophenoxy)methyl]-3-ethyl-1-methylpyrazole?
The IUPAC name of 5-[(3-bromo-4-fluorophenoxy)methyl]-3-ethyl-1-methylpyrazole (CID 83233382) is 5-[(3-bromo-4-fluorophenoxy)methyl]-3-ethyl-1-methylpyrazole.
What is the SMILES notation for 5-[(3-bromo-4-fluorophenoxy)methyl]-3-ethyl-1-methylpyrazole?
The canonical SMILES for 5-[(3-bromo-4-fluorophenoxy)methyl]-3-ethyl-1-methylpyrazole is CCc1cc(COc2ccc(F)c(Br)c2)n(C)n1.
What is the InChIKey of 5-[(3-bromo-4-fluorophenoxy)methyl]-3-ethyl-1-methylpyrazole?
The InChIKey is UERHMCTXMFMPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O/c1-3-9-6-10(17(2)16-9)8-18-11-4-5-13(15)12(14)7-11/h4-7H,3,8H2,1-2H3.
What are the key properties of 5-[(3-bromo-4-fluorophenoxy)methyl]-3-ethyl-1-methylpyrazole?
5-[(3-bromo-4-fluorophenoxy)methyl]-3-ethyl-1-methylpyrazole has a molecular weight of 313.17 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-fluorophenoxy)methyl]-3-ethyl-1-methylpyrazole is sourced from PubChem (CID 83233382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).