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

C16H19Br3N2 — CID 79443805

IUPAC5-[3-bromo-2-(bromomethyl)-2-(4-bromophenyl)propyl]-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)cc1CC(CBr)(CBr)c1ccc(Br)cc1
InChIInChI=1S/C16H19Br3N2/c1-3-21-15(8-12(2)20-21)9-16(10-17,11-18)13-4-6-14(19)7-5-13/h4-8H,3,9-11H2,1-2H3
InChIKeyLLNOKTJJODAZCG-UHFFFAOYSA-N
MW479.05 g/mol
LogP5.24
Rot. Bonds6

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

5-[3-bromo-2-(bromomethyl)-2-(4-bromophenyl)propyl]-1-ethyl-3-methylpyrazole (PubChem CID 79443805) has the molecular formula C16H19Br3N2 and a molecular weight of 479.05 g/mol. Its IUPAC name is 5-[3-bromo-2-(bromomethyl)-2-(4-bromophenyl)propyl]-1-ethyl-3-methylpyrazole.

Molecular Properties

Compound Name5-[3-bromo-2-(bromomethyl)-2-(4-bromophenyl)propyl]-1-ethyl-3-methylpyrazole
PubChem CID79443805
Molecular FormulaC16H19Br3N2
Molecular Weight479.05 g/mol
Exact Mass475.91
IUPAC Name5-[3-bromo-2-(bromomethyl)-2-(4-bromophenyl)propyl]-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)cc1CC(CBr)(CBr)c1ccc(Br)cc1
InChIInChI=1S/C16H19Br3N2/c1-3-21-15(8-12(2)20-21)9-16(10-17,11-18)13-4-6-14(19)7-5-13/h4-8H,3,9-11H2,1-2H3
InChIKeyLLNOKTJJODAZCG-UHFFFAOYSA-N
XLogP5.24
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.05
LogP ≤ 55.24
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 5-[3-bromo-2-(bromomethyl)-2-(4-bromophenyl)propyl]-1-ethyl-3-methylpyrazole?
The IUPAC name of 5-[3-bromo-2-(bromomethyl)-2-(4-bromophenyl)propyl]-1-ethyl-3-methylpyrazole (CID 79443805) is 5-[3-bromo-2-(bromomethyl)-2-(4-bromophenyl)propyl]-1-ethyl-3-methylpyrazole.
What is the SMILES notation for 5-[3-bromo-2-(bromomethyl)-2-(4-bromophenyl)propyl]-1-ethyl-3-methylpyrazole?
The canonical SMILES for 5-[3-bromo-2-(bromomethyl)-2-(4-bromophenyl)propyl]-1-ethyl-3-methylpyrazole is CCn1nc(C)cc1CC(CBr)(CBr)c1ccc(Br)cc1.
What is the InChIKey of 5-[3-bromo-2-(bromomethyl)-2-(4-bromophenyl)propyl]-1-ethyl-3-methylpyrazole?
The InChIKey is LLNOKTJJODAZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Br3N2/c1-3-21-15(8-12(2)20-21)9-16(10-17,11-18)13-4-6-14(19)7-5-13/h4-8H,3,9-11H2,1-2H3.
What are the key properties of 5-[3-bromo-2-(bromomethyl)-2-(4-bromophenyl)propyl]-1-ethyl-3-methylpyrazole?
5-[3-bromo-2-(bromomethyl)-2-(4-bromophenyl)propyl]-1-ethyl-3-methylpyrazole has a molecular weight of 479.05 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bromo-2-(bromomethyl)-2-(4-bromophenyl)propyl]-1-ethyl-3-methylpyrazole is sourced from PubChem (CID 79443805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).