3-[2-(bromomethyl)-3,3-dimethylbutyl]-1-methylpyrazole

C11H19BrN2 — CID 83142428

IUPAC3-[2-(bromomethyl)-3,3-dimethylbutyl]-1-methylpyrazole
SMILESCn1ccc(CC(CBr)C(C)(C)C)n1
InChIInChI=1S/C11H19BrN2/c1-11(2,3)9(8-12)7-10-5-6-14(4)13-10/h5-6,9H,7-8H2,1-4H3
InChIKeyIUUUVPREFBJDKJ-UHFFFAOYSA-N
MW259.19 g/mol
LogP3.02
Rot. Bonds3

About 3-[2-(bromomethyl)-3,3-dimethylbutyl]-1-methylpyrazole

3-[2-(bromomethyl)-3,3-dimethylbutyl]-1-methylpyrazole (PubChem CID 83142428) has the molecular formula C11H19BrN2 and a molecular weight of 259.19 g/mol. Its IUPAC name is 3-[2-(bromomethyl)-3,3-dimethylbutyl]-1-methylpyrazole.

Molecular Properties

Compound Name3-[2-(bromomethyl)-3,3-dimethylbutyl]-1-methylpyrazole
PubChem CID83142428
Molecular FormulaC11H19BrN2
Molecular Weight259.19 g/mol
Exact Mass258.07
IUPAC Name3-[2-(bromomethyl)-3,3-dimethylbutyl]-1-methylpyrazole
SMILESCn1ccc(CC(CBr)C(C)(C)C)n1
InChIInChI=1S/C11H19BrN2/c1-11(2,3)9(8-12)7-10-5-6-14(4)13-10/h5-6,9H,7-8H2,1-4H3
InChIKeyIUUUVPREFBJDKJ-UHFFFAOYSA-N
XLogP3.02
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 53.02
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

3,3-dimethyl-2-[(1-methylpyrazol-3-yl)methyl]-N-propan-2-ylbutan-1-amine
CID 83138737
N,3-dimethyl-1-(1-methylpyrazol-3-yl)butan-2-amine
CID 82877634
3-methyl-2-[(1-methylpyrazol-3-yl)methyl]butan-1-amine
CID 82878052
4-methyl-3-[(1-methylpyrazol-3-yl)methyl]pentan-2-amine
CID 82868697
4-methyl-5-(1-methylpyrazol-3-yl)pentan-2-amine
CID 82870753
3-[3-bromo-2-(2-fluorophenyl)propyl]-1-methylpyrazole
CID 82871989
3-(3-chloro-2-methylbutyl)-1-methylpyrazole
CID 82876102
1-bromo-N-[(1-methylpyrazol-3-yl)methyl]propan-2-amine
CID 107859736
N-ethyl-4,4-dimethyl-1-(1-methylpyrazol-3-yl)pentan-2-amine
CID 82876652
4,4,4-trifluoro-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)butan-2-amine
CID 103312218
2-fluoro-3-(1-methylpyrazol-3-yl)propan-1-amine
CID 112562653
[1-(5-bromothiophen-2-yl)-2-(1-methylpyrazol-3-yl)ethyl]hydrazine
CID 105222106

Frequently Asked Questions

What is the IUPAC name of 3-[2-(bromomethyl)-3,3-dimethylbutyl]-1-methylpyrazole?
The IUPAC name of 3-[2-(bromomethyl)-3,3-dimethylbutyl]-1-methylpyrazole (CID 83142428) is 3-[2-(bromomethyl)-3,3-dimethylbutyl]-1-methylpyrazole.
What is the SMILES notation for 3-[2-(bromomethyl)-3,3-dimethylbutyl]-1-methylpyrazole?
The canonical SMILES for 3-[2-(bromomethyl)-3,3-dimethylbutyl]-1-methylpyrazole is Cn1ccc(CC(CBr)C(C)(C)C)n1.
What is the InChIKey of 3-[2-(bromomethyl)-3,3-dimethylbutyl]-1-methylpyrazole?
The InChIKey is IUUUVPREFBJDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN2/c1-11(2,3)9(8-12)7-10-5-6-14(4)13-10/h5-6,9H,7-8H2,1-4H3.
What are the key properties of 3-[2-(bromomethyl)-3,3-dimethylbutyl]-1-methylpyrazole?
3-[2-(bromomethyl)-3,3-dimethylbutyl]-1-methylpyrazole has a molecular weight of 259.19 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)-3,3-dimethylbutyl]-1-methylpyrazole is sourced from PubChem (CID 83142428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).