4-bromo-5-(2-bromoethyl)-1-propan-2-ylpyrazole

C8H12Br2N2 — CID 114662579

IUPAC4-bromo-5-(2-bromoethyl)-1-propan-2-ylpyrazole
SMILESCC(C)n1ncc(Br)c1CCBr
InChIInChI=1S/C8H12Br2N2/c1-6(2)12-8(3-4-9)7(10)5-11-12/h5-6H,3-4H2,1-2H3
InChIKeyOXRAPPCULJBWLT-UHFFFAOYSA-N
MW296.01 g/mol
LogP3.16
Rot. Bonds3

About 4-bromo-5-(2-bromoethyl)-1-propan-2-ylpyrazole

4-bromo-5-(2-bromoethyl)-1-propan-2-ylpyrazole (PubChem CID 114662579) has the molecular formula C8H12Br2N2 and a molecular weight of 296.01 g/mol. Its IUPAC name is 4-bromo-5-(2-bromoethyl)-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name4-bromo-5-(2-bromoethyl)-1-propan-2-ylpyrazole
PubChem CID114662579
Molecular FormulaC8H12Br2N2
Molecular Weight296.01 g/mol
Exact Mass293.94
IUPAC Name4-bromo-5-(2-bromoethyl)-1-propan-2-ylpyrazole
SMILESCC(C)n1ncc(Br)c1CCBr
InChIInChI=1S/C8H12Br2N2/c1-6(2)12-8(3-4-9)7(10)5-11-12/h5-6H,3-4H2,1-2H3
InChIKeyOXRAPPCULJBWLT-UHFFFAOYSA-N
XLogP3.16
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.01
LogP ≤ 53.16
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-1-ethyl-3-methyl-1H-pyrazole
CID 4105398
2-(4-bromo-1-methyl-1H-pyrazol-3-yl)acetonitrile
CID 60136507
3-bromo-4H,5H,6H-pyrrolo[1,2-b]pyrazole
CID 15287071
4-bromo-1-ethyl-5-methyl-1H-pyrazole
CID 25219331
5-(Aminoethyl)-4-bromo-1-methyl-1H-pyrazole
CID 51341933
4-Bromo-5-Ethyl-1-Methyl-1H-Pyrazole
CID 57801631
5-(2-bromoethyl)-1-methyl-1H-pyrazole
CID 63963955
4-bromo-3-ethyl-1-methyl-1H-pyrazole
CID 66008692
4-Bromo-5-cyclopropyl-1-methyl-1H-pyrazole
CID 70800682
3-bromo-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine
CID 72212717
4-Bromo-1-cyclopropyl-5-methyl-1H-pyrazole
CID 83381545
4-bromo-1-isopropyl-5-methyl-1H-pyrazole
CID 83381547

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(2-bromoethyl)-1-propan-2-ylpyrazole?
The IUPAC name of 4-bromo-5-(2-bromoethyl)-1-propan-2-ylpyrazole (CID 114662579) is 4-bromo-5-(2-bromoethyl)-1-propan-2-ylpyrazole.
What is the SMILES notation for 4-bromo-5-(2-bromoethyl)-1-propan-2-ylpyrazole?
The canonical SMILES for 4-bromo-5-(2-bromoethyl)-1-propan-2-ylpyrazole is CC(C)n1ncc(Br)c1CCBr.
What is the InChIKey of 4-bromo-5-(2-bromoethyl)-1-propan-2-ylpyrazole?
The InChIKey is OXRAPPCULJBWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Br2N2/c1-6(2)12-8(3-4-9)7(10)5-11-12/h5-6H,3-4H2,1-2H3.
What are the key properties of 4-bromo-5-(2-bromoethyl)-1-propan-2-ylpyrazole?
4-bromo-5-(2-bromoethyl)-1-propan-2-ylpyrazole has a molecular weight of 296.01 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2-bromoethyl)-1-propan-2-ylpyrazole is sourced from PubChem (CID 114662579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).