3-[(2-bromo-5-fluorophenoxy)methyl]-1-propan-2-ylpyrazole

C13H14BrFN2O — CID 81496305

IUPAC3-[(2-bromo-5-fluorophenoxy)methyl]-1-propan-2-ylpyrazole
SMILESCC(C)n1ccc(COc2cc(F)ccc2Br)n1
InChIInChI=1S/C13H14BrFN2O/c1-9(2)17-6-5-11(16-17)8-18-13-7-10(15)3-4-12(13)14/h3-7,9H,8H2,1-2H3
InChIKeyKCUFBCATOGFRFU-UHFFFAOYSA-N
MW313.17 g/mol
LogP3.94
Rot. Bonds4

About 3-[(2-bromo-5-fluorophenoxy)methyl]-1-propan-2-ylpyrazole

3-[(2-bromo-5-fluorophenoxy)methyl]-1-propan-2-ylpyrazole (PubChem CID 81496305) has the molecular formula C13H14BrFN2O and a molecular weight of 313.17 g/mol. Its IUPAC name is 3-[(2-bromo-5-fluorophenoxy)methyl]-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name3-[(2-bromo-5-fluorophenoxy)methyl]-1-propan-2-ylpyrazole
PubChem CID81496305
Molecular FormulaC13H14BrFN2O
Molecular Weight313.17 g/mol
Exact Mass312.03
IUPAC Name3-[(2-bromo-5-fluorophenoxy)methyl]-1-propan-2-ylpyrazole
SMILESCC(C)n1ccc(COc2cc(F)ccc2Br)n1
InChIInChI=1S/C13H14BrFN2O/c1-9(2)17-6-5-11(16-17)8-18-13-7-10(15)3-4-12(13)14/h3-7,9H,8H2,1-2H3
InChIKeyKCUFBCATOGFRFU-UHFFFAOYSA-N
XLogP3.94
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 ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-fluoro-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]ethanamine
CID 64773584
3-[[2-(chloromethyl)-4-fluorophenoxy]methyl]-1-propan-2-ylpyrazole
CID 107698895
2-[5-fluoro-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]ethanamine
CID 107700400
3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-propan-2-ylpyrazole
CID 64772922
2-bromo-5-fluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 103750616
(1R)-1-[4-bromo-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]ethanamine
CID 102946545
2-bromo-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzonitrile
CID 167914860
[3,5-dibromo-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]methanol
CID 107739141
[4-fluoro-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boronic acid
CID 114674718
3-[[2-(chloromethyl)phenoxy]methyl]-1-propan-2-ylpyrazole
CID 64772203
3-[(2,5-dichlorophenoxy)methyl]-1-propan-2-ylpyrazole
CID 78967539
5-bromo-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzenesulfonyl chloride
CID 64772330

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-fluorophenoxy)methyl]-1-propan-2-ylpyrazole?
The IUPAC name of 3-[(2-bromo-5-fluorophenoxy)methyl]-1-propan-2-ylpyrazole (CID 81496305) is 3-[(2-bromo-5-fluorophenoxy)methyl]-1-propan-2-ylpyrazole.
What is the SMILES notation for 3-[(2-bromo-5-fluorophenoxy)methyl]-1-propan-2-ylpyrazole?
The canonical SMILES for 3-[(2-bromo-5-fluorophenoxy)methyl]-1-propan-2-ylpyrazole is CC(C)n1ccc(COc2cc(F)ccc2Br)n1.
What is the InChIKey of 3-[(2-bromo-5-fluorophenoxy)methyl]-1-propan-2-ylpyrazole?
The InChIKey is KCUFBCATOGFRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O/c1-9(2)17-6-5-11(16-17)8-18-13-7-10(15)3-4-12(13)14/h3-7,9H,8H2,1-2H3.
What are the key properties of 3-[(2-bromo-5-fluorophenoxy)methyl]-1-propan-2-ylpyrazole?
3-[(2-bromo-5-fluorophenoxy)methyl]-1-propan-2-ylpyrazole has a molecular weight of 313.17 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-fluorophenoxy)methyl]-1-propan-2-ylpyrazole is sourced from PubChem (CID 81496305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).