4-(bromomethyl)-1-(4-methoxyphenyl)-3-methylpyrazole

C12H13BrN2O — CID 84617727

IUPAC4-(bromomethyl)-1-(4-methoxyphenyl)-3-methylpyrazole
SMILESCOc1ccc(-n2cc(CBr)c(C)n2)cc1
InChIInChI=1S/C12H13BrN2O/c1-9-10(7-13)8-15(14-9)11-3-5-12(16-2)6-4-11/h3-6,8H,7H2,1-2H3
InChIKeyMCYOJVGGSATZFD-UHFFFAOYSA-N
MW281.15 g/mol
LogP3.08
Rot. Bonds3

About 4-(bromomethyl)-1-(4-methoxyphenyl)-3-methylpyrazole

4-(bromomethyl)-1-(4-methoxyphenyl)-3-methylpyrazole (PubChem CID 84617727) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(4-methoxyphenyl)-3-methylpyrazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-(4-methoxyphenyl)-3-methylpyrazole
PubChem CID84617727
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name4-(bromomethyl)-1-(4-methoxyphenyl)-3-methylpyrazole
SMILESCOc1ccc(-n2cc(CBr)c(C)n2)cc1
InChIInChI=1S/C12H13BrN2O/c1-9-10(7-13)8-15(14-9)11-3-5-12(16-2)6-4-11/h3-6,8H,7H2,1-2H3
InChIKeyMCYOJVGGSATZFD-UHFFFAOYSA-N
XLogP3.08
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(bromomethyl)-1-(4-methoxyphenyl)-3-methylpyrazole 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

[3-bromo-1-(4-methoxyphenyl)pyrazol-4-yl]methanol
CID 138506131
1-[4-[4-(bromomethyl)-3-methylpyrazol-1-yl]phenyl]ethanone
CID 84617721
4-[(4-methoxyphenyl)methyl]-3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole
CID 174415280
N-[[1-(3,5-dimethoxyphenyl)-3-methylpyrazol-4-yl]methyl]ethanamine
CID 84615292
ethane;1-(4-methoxyphenyl)-4-methyltriazole
CID 143999618
2-[4-bromo-1-(4-methoxyphenyl)pyrazol-3-yl]ethanamine
CID 116818582
2-[4-bromo-1-(4-methoxyphenyl)pyrazol-3-yl]ethanol
CID 116818802
2,2,2-trifluoro-1-[4-(hydroxymethyl)-1-(4-methoxyphenyl)pyrazol-3-yl]ethanone
CID 150278634
7-bromo-5-methoxy-2-(4-methoxyphenyl)indazole
CID 176556601
[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methanol
CID 3799605
ethyl 3-bromo-1-(4-methoxyphenyl)pyrazole-4-carboxylate
CID 138506113
4-ethyl-3-(4-methoxyphenyl)-1-phenylpyrazole
CID 67740433

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(4-methoxyphenyl)-3-methylpyrazole?
The IUPAC name of 4-(bromomethyl)-1-(4-methoxyphenyl)-3-methylpyrazole (CID 84617727) is 4-(bromomethyl)-1-(4-methoxyphenyl)-3-methylpyrazole.
What is the SMILES notation for 4-(bromomethyl)-1-(4-methoxyphenyl)-3-methylpyrazole?
The canonical SMILES for 4-(bromomethyl)-1-(4-methoxyphenyl)-3-methylpyrazole is COc1ccc(-n2cc(CBr)c(C)n2)cc1.
What is the InChIKey of 4-(bromomethyl)-1-(4-methoxyphenyl)-3-methylpyrazole?
The InChIKey is MCYOJVGGSATZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c1-9-10(7-13)8-15(14-9)11-3-5-12(16-2)6-4-11/h3-6,8H,7H2,1-2H3.
What are the key properties of 4-(bromomethyl)-1-(4-methoxyphenyl)-3-methylpyrazole?
4-(bromomethyl)-1-(4-methoxyphenyl)-3-methylpyrazole has a molecular weight of 281.15 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(4-methoxyphenyl)-3-methylpyrazole is sourced from PubChem (CID 84617727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).