5-[3-(bromomethyl)-4-(2-methoxyphenyl)butyl]-1-methylpyrazole

C16H21BrN2O — CID 103018527

IUPAC5-[3-(bromomethyl)-4-(2-methoxyphenyl)butyl]-1-methylpyrazole
SMILESCOc1ccccc1CC(CBr)CCc1ccnn1C
InChIInChI=1S/C16H21BrN2O/c1-19-15(9-10-18-19)8-7-13(12-17)11-14-5-3-4-6-16(14)20-2/h3-6,9-10,13H,7-8,11-12H2,1-2H3
InChIKeyGFLDVCDPEHYTAX-UHFFFAOYSA-N
MW337.26 g/mol
LogP3.62
Rot. Bonds7

About 5-[3-(bromomethyl)-4-(2-methoxyphenyl)butyl]-1-methylpyrazole

5-[3-(bromomethyl)-4-(2-methoxyphenyl)butyl]-1-methylpyrazole (PubChem CID 103018527) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is 5-[3-(bromomethyl)-4-(2-methoxyphenyl)butyl]-1-methylpyrazole.

Molecular Properties

Compound Name5-[3-(bromomethyl)-4-(2-methoxyphenyl)butyl]-1-methylpyrazole
PubChem CID103018527
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name5-[3-(bromomethyl)-4-(2-methoxyphenyl)butyl]-1-methylpyrazole
SMILESCOc1ccccc1CC(CBr)CCc1ccnn1C
InChIInChI=1S/C16H21BrN2O/c1-19-15(9-10-18-19)8-7-13(12-17)11-14-5-3-4-6-16(14)20-2/h3-6,9-10,13H,7-8,11-12H2,1-2H3
InChIKeyGFLDVCDPEHYTAX-UHFFFAOYSA-N
XLogP3.62
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 53.62
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-[4-bromo-3-(bromomethyl)butyl]-1-methylpyrazole
CID 103019011
1-[2-(bromomethyl)-5-methylhexyl]-2-methoxybenzene
CID 66041959
[2-(bromomethyl)-3-(2-methoxyphenyl)propyl]-trimethylsilane
CID 106324211
2-[(2-chlorophenyl)methyl]-4-(2-methylpyrazol-3-yl)butan-1-amine
CID 103014266
5-[2-(bromomethyl)-3-(2-methoxyphenyl)propyl]-3-ethyl-1-methylpyrazole
CID 66043765
2-(2-methoxyphenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 19619324
1-[2-(bromomethyl)-4-methylsulfonylbutyl]-2-methoxybenzene
CID 66041153
1-[2-(bromomethyl)-3-(4-iodophenyl)propyl]-2-methoxybenzene
CID 66041158
1-[2-(bromomethyl)-5-ethylsulfonylpentyl]-2-methoxybenzene
CID 66041761
1-(2,3-dimethoxyphenyl)-3-(2-methylpyrazol-3-yl)propan-1-amine
CID 103030726
[2-(2-methoxyphenyl)-1-(2-methylpyrazol-3-yl)ethyl]hydrazine
CID 105204926
5-(3-bromobutyl)-1-methylpyrazole
CID 64509819

Frequently Asked Questions

What is the IUPAC name of 5-[3-(bromomethyl)-4-(2-methoxyphenyl)butyl]-1-methylpyrazole?
The IUPAC name of 5-[3-(bromomethyl)-4-(2-methoxyphenyl)butyl]-1-methylpyrazole (CID 103018527) is 5-[3-(bromomethyl)-4-(2-methoxyphenyl)butyl]-1-methylpyrazole.
What is the SMILES notation for 5-[3-(bromomethyl)-4-(2-methoxyphenyl)butyl]-1-methylpyrazole?
The canonical SMILES for 5-[3-(bromomethyl)-4-(2-methoxyphenyl)butyl]-1-methylpyrazole is COc1ccccc1CC(CBr)CCc1ccnn1C.
What is the InChIKey of 5-[3-(bromomethyl)-4-(2-methoxyphenyl)butyl]-1-methylpyrazole?
The InChIKey is GFLDVCDPEHYTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O/c1-19-15(9-10-18-19)8-7-13(12-17)11-14-5-3-4-6-16(14)20-2/h3-6,9-10,13H,7-8,11-12H2,1-2H3.
What are the key properties of 5-[3-(bromomethyl)-4-(2-methoxyphenyl)butyl]-1-methylpyrazole?
5-[3-(bromomethyl)-4-(2-methoxyphenyl)butyl]-1-methylpyrazole has a molecular weight of 337.26 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(bromomethyl)-4-(2-methoxyphenyl)butyl]-1-methylpyrazole is sourced from PubChem (CID 103018527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).