5-[2-[2-(bromomethyl)-4-methylphenoxy]ethyl]-1-methylpyrazole

C14H17BrN2O — CID 103003791

IUPAC5-[2-[2-(bromomethyl)-4-methylphenoxy]ethyl]-1-methylpyrazole
SMILESCc1ccc(OCCc2ccnn2C)c(CBr)c1
InChIInChI=1S/C14H17BrN2O/c1-11-3-4-14(12(9-11)10-15)18-8-6-13-5-7-16-17(13)2/h3-5,7,9H,6,8,10H2,1-2H3
InChIKeyYRNSHSKORCWUTI-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.24
Rot. Bonds5

About 5-[2-[2-(bromomethyl)-4-methylphenoxy]ethyl]-1-methylpyrazole

5-[2-[2-(bromomethyl)-4-methylphenoxy]ethyl]-1-methylpyrazole (PubChem CID 103003791) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 5-[2-[2-(bromomethyl)-4-methylphenoxy]ethyl]-1-methylpyrazole.

Molecular Properties

Compound Name5-[2-[2-(bromomethyl)-4-methylphenoxy]ethyl]-1-methylpyrazole
PubChem CID103003791
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name5-[2-[2-(bromomethyl)-4-methylphenoxy]ethyl]-1-methylpyrazole
SMILESCc1ccc(OCCc2ccnn2C)c(CBr)c1
InChIInChI=1S/C14H17BrN2O/c1-11-3-4-14(12(9-11)10-15)18-8-6-13-5-7-16-17(13)2/h3-5,7,9H,6,8,10H2,1-2H3
InChIKeyYRNSHSKORCWUTI-UHFFFAOYSA-N
XLogP3.24
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.24
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-[2-(2,5-dimethylphenoxy)ethyl]-1-methylpyrazole
CID 103016135
potassium trifluoro-[5-methyl-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]boranuide
CID 103003907
1-[5-methyl-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]ethanone
CID 103002738
5-[2-[2-(bromomethyl)-6-methylphenoxy]ethyl]-1-methylpyrazole
CID 103003812
(NZ)-N-[1-[4-methyl-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]ethylidene]hydroxylamine
CID 103003106
(1S)-1-[5-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]ethanamine
CID 102999821
5-[2-[2-(chloromethyl)-4-methoxyphenoxy]ethyl]-1-methylpyrazole
CID 103003740
(1R)-1-[3-methyl-4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]ethanol
CID 103003603
2-[5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]ethanamine
CID 107700474
5-[2-(5-bromo-2-chlorophenoxy)ethyl]-1-methylpyrazole
CID 103002806
4-bromo-3-[2-(2-methylpyrazol-3-yl)ethoxy]aniline
CID 103009202
5-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole
CID 103003781

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(bromomethyl)-4-methylphenoxy]ethyl]-1-methylpyrazole?
The IUPAC name of 5-[2-[2-(bromomethyl)-4-methylphenoxy]ethyl]-1-methylpyrazole (CID 103003791) is 5-[2-[2-(bromomethyl)-4-methylphenoxy]ethyl]-1-methylpyrazole.
What is the SMILES notation for 5-[2-[2-(bromomethyl)-4-methylphenoxy]ethyl]-1-methylpyrazole?
The canonical SMILES for 5-[2-[2-(bromomethyl)-4-methylphenoxy]ethyl]-1-methylpyrazole is Cc1ccc(OCCc2ccnn2C)c(CBr)c1.
What is the InChIKey of 5-[2-[2-(bromomethyl)-4-methylphenoxy]ethyl]-1-methylpyrazole?
The InChIKey is YRNSHSKORCWUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-11-3-4-14(12(9-11)10-15)18-8-6-13-5-7-16-17(13)2/h3-5,7,9H,6,8,10H2,1-2H3.
What are the key properties of 5-[2-[2-(bromomethyl)-4-methylphenoxy]ethyl]-1-methylpyrazole?
5-[2-[2-(bromomethyl)-4-methylphenoxy]ethyl]-1-methylpyrazole has a molecular weight of 309.21 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(bromomethyl)-4-methylphenoxy]ethyl]-1-methylpyrazole is sourced from PubChem (CID 103003791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).