4-bromo-1-[2-(bromomethyl)-2-ethylbutyl]pyrazole

C10H16Br2N2 — CID 64998297

IUPAC4-bromo-1-[2-(bromomethyl)-2-ethylbutyl]pyrazole
SMILESCCC(CC)(CBr)Cn1cc(Br)cn1
InChIInChI=1S/C10H16Br2N2/c1-3-10(4-2,7-11)8-14-6-9(12)5-13-14/h5-6H,3-4,7-8H2,1-2H3
InChIKeyFYKUQPVJFMNMNQ-UHFFFAOYSA-N
MW324.06 g/mol
LogP3.85
Rot. Bonds5

About 4-bromo-1-[2-(bromomethyl)-2-ethylbutyl]pyrazole

4-bromo-1-[2-(bromomethyl)-2-ethylbutyl]pyrazole (PubChem CID 64998297) has the molecular formula C10H16Br2N2 and a molecular weight of 324.06 g/mol. Its IUPAC name is 4-bromo-1-[2-(bromomethyl)-2-ethylbutyl]pyrazole.

Molecular Properties

Compound Name4-bromo-1-[2-(bromomethyl)-2-ethylbutyl]pyrazole
PubChem CID64998297
Molecular FormulaC10H16Br2N2
Molecular Weight324.06 g/mol
Exact Mass321.97
IUPAC Name4-bromo-1-[2-(bromomethyl)-2-ethylbutyl]pyrazole
SMILESCCC(CC)(CBr)Cn1cc(Br)cn1
InChIInChI=1S/C10H16Br2N2/c1-3-10(4-2,7-11)8-14-6-9(12)5-13-14/h5-6H,3-4,7-8H2,1-2H3
InChIKeyFYKUQPVJFMNMNQ-UHFFFAOYSA-N
XLogP3.85
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.06
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[2-(bromomethyl)-2-ethylbutyl]pyrazole?
The IUPAC name of 4-bromo-1-[2-(bromomethyl)-2-ethylbutyl]pyrazole (CID 64998297) is 4-bromo-1-[2-(bromomethyl)-2-ethylbutyl]pyrazole.
What is the SMILES notation for 4-bromo-1-[2-(bromomethyl)-2-ethylbutyl]pyrazole?
The canonical SMILES for 4-bromo-1-[2-(bromomethyl)-2-ethylbutyl]pyrazole is CCC(CC)(CBr)Cn1cc(Br)cn1.
What is the InChIKey of 4-bromo-1-[2-(bromomethyl)-2-ethylbutyl]pyrazole?
The InChIKey is FYKUQPVJFMNMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16Br2N2/c1-3-10(4-2,7-11)8-14-6-9(12)5-13-14/h5-6H,3-4,7-8H2,1-2H3.
What are the key properties of 4-bromo-1-[2-(bromomethyl)-2-ethylbutyl]pyrazole?
4-bromo-1-[2-(bromomethyl)-2-ethylbutyl]pyrazole has a molecular weight of 324.06 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[2-(bromomethyl)-2-ethylbutyl]pyrazole is sourced from PubChem (CID 64998297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).