4-bromo-5-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]-1,3-dimethylpyrazole

C14H15Br3N2O — CID 115962382

IUPAC4-bromo-5-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]-1,3-dimethylpyrazole
SMILESCc1cc(Br)cc(CBr)c1OCc1c(Br)c(C)nn1C
InChIInChI=1S/C14H15Br3N2O/c1-8-4-11(16)5-10(6-15)14(8)20-7-12-13(17)9(2)18-19(12)3/h4-5H,6-7H2,1-3H3
InChIKeyTYZYPCUSZHNTAF-UHFFFAOYSA-N
MW467.00 g/mol
LogP5.04
Rot. Bonds4

About 4-bromo-5-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]-1,3-dimethylpyrazole

4-bromo-5-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]-1,3-dimethylpyrazole (PubChem CID 115962382) has the molecular formula C14H15Br3N2O and a molecular weight of 467.00 g/mol. Its IUPAC name is 4-bromo-5-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]-1,3-dimethylpyrazole.

Molecular Properties

Compound Name4-bromo-5-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]-1,3-dimethylpyrazole
PubChem CID115962382
Molecular FormulaC14H15Br3N2O
Molecular Weight467.00 g/mol
Exact Mass463.87
IUPAC Name4-bromo-5-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]-1,3-dimethylpyrazole
SMILESCc1cc(Br)cc(CBr)c1OCc1c(Br)c(C)nn1C
InChIInChI=1S/C14H15Br3N2O/c1-8-4-11(16)5-10(6-15)14(8)20-7-12-13(17)9(2)18-19(12)3/h4-5H,6-7H2,1-3H3
InChIKeyTYZYPCUSZHNTAF-UHFFFAOYSA-N
XLogP5.04
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.00
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-5-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]-1,3-dimethylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]-1-methyl-1,2,4-triazole
CID 112621362
4-bromo-5-[(5-bromo-2,3-difluorophenoxy)methyl]-1,3-dimethylpyrazole
CID 107098457
5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]-2-methylaniline
CID 114252449
(1S)-1-[5-bromo-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]ethanol
CID 79025773
(1S)-1-[5-bromo-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]ethanamine
CID 79025715
4-bromo-5-[(2-bromo-6-methoxyphenoxy)methyl]-1,3-dimethylpyrazole
CID 83140822
2-[4-bromo-2-(bromomethyl)-6-methylphenoxy]acetonitrile
CID 112621327
[5-bromo-2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methoxy]-3-methylphenyl]methanamine
CID 115960875
N-[[5-bromo-3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]propan-2-amine
CID 115961396
4-bromo-1,3-dimethyl-5-[(1-methylpyrazol-4-yl)oxymethyl]pyrazole
CID 116794058
4-bromo-3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]aniline
CID 103008965
5-bromo-1-(bromomethyl)-2-[(3-fluorophenyl)methoxy]-3-methylbenzene
CID 112621396

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]-1,3-dimethylpyrazole?
The IUPAC name of 4-bromo-5-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]-1,3-dimethylpyrazole (CID 115962382) is 4-bromo-5-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]-1,3-dimethylpyrazole.
What is the SMILES notation for 4-bromo-5-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]-1,3-dimethylpyrazole?
The canonical SMILES for 4-bromo-5-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]-1,3-dimethylpyrazole is Cc1cc(Br)cc(CBr)c1OCc1c(Br)c(C)nn1C.
What is the InChIKey of 4-bromo-5-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]-1,3-dimethylpyrazole?
The InChIKey is TYZYPCUSZHNTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Br3N2O/c1-8-4-11(16)5-10(6-15)14(8)20-7-12-13(17)9(2)18-19(12)3/h4-5H,6-7H2,1-3H3.
What are the key properties of 4-bromo-5-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]-1,3-dimethylpyrazole?
4-bromo-5-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]-1,3-dimethylpyrazole has a molecular weight of 467.00 g/mol, XLogP of 5.04, 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-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]-1,3-dimethylpyrazole is sourced from PubChem (CID 115962382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).