4-bromo-5-[2-(bromomethyl)-2-methylbutyl]-1,3-dimethylpyrazole

C11H18Br2N2 — CID 66050936

IUPAC4-bromo-5-[2-(bromomethyl)-2-methylbutyl]-1,3-dimethylpyrazole
SMILESCCC(C)(CBr)Cc1c(Br)c(C)nn1C
InChIInChI=1S/C11H18Br2N2/c1-5-11(3,7-12)6-9-10(13)8(2)14-15(9)4/h5-7H2,1-4H3
InChIKeyJKNGRQJUOOEEOI-UHFFFAOYSA-N
MW338.09 g/mol
LogP3.84
Rot. Bonds4

About 4-bromo-5-[2-(bromomethyl)-2-methylbutyl]-1,3-dimethylpyrazole

4-bromo-5-[2-(bromomethyl)-2-methylbutyl]-1,3-dimethylpyrazole (PubChem CID 66050936) has the molecular formula C11H18Br2N2 and a molecular weight of 338.09 g/mol. Its IUPAC name is 4-bromo-5-[2-(bromomethyl)-2-methylbutyl]-1,3-dimethylpyrazole.

Molecular Properties

Compound Name4-bromo-5-[2-(bromomethyl)-2-methylbutyl]-1,3-dimethylpyrazole
PubChem CID66050936
Molecular FormulaC11H18Br2N2
Molecular Weight338.09 g/mol
Exact Mass335.98
IUPAC Name4-bromo-5-[2-(bromomethyl)-2-methylbutyl]-1,3-dimethylpyrazole
SMILESCCC(C)(CBr)Cc1c(Br)c(C)nn1C
InChIInChI=1S/C11H18Br2N2/c1-5-11(3,7-12)6-9-10(13)8(2)14-15(9)4/h5-7H2,1-4H3
InChIKeyJKNGRQJUOOEEOI-UHFFFAOYSA-N
XLogP3.84
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.09
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbutan-1-ol
CID 66058119
2-(aminomethyl)-3-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-methylpropan-1-ol
CID 106506256
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3,3-dimethylpentan-2-one
CID 114982267
1-amino-3-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-methylpropan-2-ol
CID 66039829
4-bromo-5-[2-(chloromethyl)-2-methylbutyl]-3-ethyl-1-methylpyrazole
CID 66033623
2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-ethyl-2,3-dimethylbutan-1-amine
CID 83160204
4-bromo-5-[3-bromo-2-(bromomethyl)-2-(4-fluorophenyl)propyl]-1,3-dimethylpyrazole
CID 79446409
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-methyl-3-(propylamino)propan-2-ol
CID 66040330
2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-ol
CID 102641829
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(tert-butylamino)-2-methylpropan-2-ol
CID 66037988
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4,4-dimethylpentane-2,3-diol
CID 103457086
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(ethylamino)-3-methylbutan-2-one
CID 116566152

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[2-(bromomethyl)-2-methylbutyl]-1,3-dimethylpyrazole?
The IUPAC name of 4-bromo-5-[2-(bromomethyl)-2-methylbutyl]-1,3-dimethylpyrazole (CID 66050936) is 4-bromo-5-[2-(bromomethyl)-2-methylbutyl]-1,3-dimethylpyrazole.
What is the SMILES notation for 4-bromo-5-[2-(bromomethyl)-2-methylbutyl]-1,3-dimethylpyrazole?
The canonical SMILES for 4-bromo-5-[2-(bromomethyl)-2-methylbutyl]-1,3-dimethylpyrazole is CCC(C)(CBr)Cc1c(Br)c(C)nn1C.
What is the InChIKey of 4-bromo-5-[2-(bromomethyl)-2-methylbutyl]-1,3-dimethylpyrazole?
The InChIKey is JKNGRQJUOOEEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18Br2N2/c1-5-11(3,7-12)6-9-10(13)8(2)14-15(9)4/h5-7H2,1-4H3.
What are the key properties of 4-bromo-5-[2-(bromomethyl)-2-methylbutyl]-1,3-dimethylpyrazole?
4-bromo-5-[2-(bromomethyl)-2-methylbutyl]-1,3-dimethylpyrazole has a molecular weight of 338.09 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[2-(bromomethyl)-2-methylbutyl]-1,3-dimethylpyrazole is sourced from PubChem (CID 66050936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).