3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-propan-2-ylpyrazole

C14H16Br2N2O — CID 64772922

IUPAC3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-propan-2-ylpyrazole
SMILESCC(C)n1ccc(COc2ccc(Br)cc2CBr)n1
InChIInChI=1S/C14H16Br2N2O/c1-10(2)18-6-5-13(17-18)9-19-14-4-3-12(16)7-11(14)8-15/h3-7,10H,8-9H2,1-2H3
InChIKeyGUCQRCXJVYOHLB-UHFFFAOYSA-N
MW388.10 g/mol
LogP4.70
Rot. Bonds5

About 3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-propan-2-ylpyrazole

3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-propan-2-ylpyrazole (PubChem CID 64772922) has the molecular formula C14H16Br2N2O and a molecular weight of 388.10 g/mol. Its IUPAC name is 3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-propan-2-ylpyrazole
PubChem CID64772922
Molecular FormulaC14H16Br2N2O
Molecular Weight388.10 g/mol
Exact Mass385.96
IUPAC Name3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-propan-2-ylpyrazole
SMILESCC(C)n1ccc(COc2ccc(Br)cc2CBr)n1
InChIInChI=1S/C14H16Br2N2O/c1-10(2)18-6-5-13(17-18)9-19-14-4-3-12(16)7-11(14)8-15/h3-7,10H,8-9H2,1-2H3
InChIKeyGUCQRCXJVYOHLB-UHFFFAOYSA-N
XLogP4.70
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.10
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzenesulfonyl chloride
CID 64772330
(1R)-1-[4-bromo-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]ethanamine
CID 102946545
3-[[2-(chloromethyl)-4-fluorophenoxy]methyl]-1-propan-2-ylpyrazole
CID 107698895
3-[(2-bromo-5-fluorophenoxy)methyl]-1-propan-2-ylpyrazole
CID 81496305
N-methyl-1-[5-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]methanamine
CID 64771069
3-[[2-(chloromethyl)phenoxy]methyl]-1-propan-2-ylpyrazole
CID 64772203
2-[5-fluoro-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]ethanamine
CID 107700400
[3,5-dibromo-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]methanol
CID 107739141
3-[(2,5-dichlorophenoxy)methyl]-1-propan-2-ylpyrazole
CID 78967539
2-bromo-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzonitrile
CID 167914860
1-[5-bromo-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]ethanol
CID 82866339
1-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-3,5-dimethylbenzene
CID 63536193

Frequently Asked Questions

What is the IUPAC name of 3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-propan-2-ylpyrazole?
The IUPAC name of 3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-propan-2-ylpyrazole (CID 64772922) is 3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-propan-2-ylpyrazole.
What is the SMILES notation for 3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-propan-2-ylpyrazole?
The canonical SMILES for 3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-propan-2-ylpyrazole is CC(C)n1ccc(COc2ccc(Br)cc2CBr)n1.
What is the InChIKey of 3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-propan-2-ylpyrazole?
The InChIKey is GUCQRCXJVYOHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2N2O/c1-10(2)18-6-5-13(17-18)9-19-14-4-3-12(16)7-11(14)8-15/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-propan-2-ylpyrazole?
3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-propan-2-ylpyrazole has a molecular weight of 388.10 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-1-propan-2-ylpyrazole is sourced from PubChem (CID 64772922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).