4-bromo-5-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-ethyl-3-methylpyrazole

C15H23Br3N2 — CID 115927248

IUPAC4-bromo-5-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)c(Br)c1CC(CBr)(CBr)C1CCCC1
InChIInChI=1S/C15H23Br3N2/c1-3-20-13(14(18)11(2)19-20)8-15(9-16,10-17)12-6-4-5-7-12/h12H,3-10H2,1-2H3
InChIKeyQFEQFOAETKQTNJ-UHFFFAOYSA-N
MW471.08 g/mol
LogP5.48
Rot. Bonds6

About 4-bromo-5-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-ethyl-3-methylpyrazole

4-bromo-5-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-ethyl-3-methylpyrazole (PubChem CID 115927248) has the molecular formula C15H23Br3N2 and a molecular weight of 471.08 g/mol. Its IUPAC name is 4-bromo-5-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-ethyl-3-methylpyrazole.

Molecular Properties

Compound Name4-bromo-5-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-ethyl-3-methylpyrazole
PubChem CID115927248
Molecular FormulaC15H23Br3N2
Molecular Weight471.08 g/mol
Exact Mass467.94
IUPAC Name4-bromo-5-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)c(Br)c1CC(CBr)(CBr)C1CCCC1
InChIInChI=1S/C15H23Br3N2/c1-3-20-13(14(18)11(2)19-20)8-15(9-16,10-17)12-6-4-5-7-12/h12H,3-10H2,1-2H3
InChIKeyQFEQFOAETKQTNJ-UHFFFAOYSA-N
XLogP5.48
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.08
LogP ≤ 55.48
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

4-bromo-5-[2-(bromomethyl)-2-methylbut-3-enyl]-1-ethyl-3-methylpyrazole
CID 102642271
4-bromo-5-(cyclopentylmethoxymethyl)-1-ethyl-3-methylpyrazole
CID 66322233
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-cyclopentyloxymethanamine
CID 83228285
N-(2-bromoethyl)-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclopentanamine
CID 80673564
3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,4-dimethylpentan-3-ol
CID 112743442
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-ethylbutan-1-ol
CID 66058089
3-[1,3-dibromo-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]propan-2-yl]thiolane 1,1-dioxide
CID 79445524
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)ethanone
CID 107187134
N-[[2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclohexyl]methyl]ethanamine
CID 81028702
[2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclopentyl]methanamine
CID 81011005
N-[[2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclohexyl]methyl]propan-2-amine
CID 81027565
1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-propylpiperidine
CID 83062124

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-ethyl-3-methylpyrazole?
The IUPAC name of 4-bromo-5-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-ethyl-3-methylpyrazole (CID 115927248) is 4-bromo-5-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-ethyl-3-methylpyrazole.
What is the SMILES notation for 4-bromo-5-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-ethyl-3-methylpyrazole?
The canonical SMILES for 4-bromo-5-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-ethyl-3-methylpyrazole is CCn1nc(C)c(Br)c1CC(CBr)(CBr)C1CCCC1.
What is the InChIKey of 4-bromo-5-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-ethyl-3-methylpyrazole?
The InChIKey is QFEQFOAETKQTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Br3N2/c1-3-20-13(14(18)11(2)19-20)8-15(9-16,10-17)12-6-4-5-7-12/h12H,3-10H2,1-2H3.
What are the key properties of 4-bromo-5-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-ethyl-3-methylpyrazole?
4-bromo-5-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-ethyl-3-methylpyrazole has a molecular weight of 471.08 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-ethyl-3-methylpyrazole is sourced from PubChem (CID 115927248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).