4-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-1-ethylpyrazole

C15H17Br3N2 — CID 79456415

IUPAC4-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-1-ethylpyrazole
SMILESCCn1cc(CC(CBr)(CBr)c2ccccc2Br)cn1
InChIInChI=1S/C15H17Br3N2/c1-2-20-9-12(8-19-20)7-15(10-16,11-17)13-5-3-4-6-14(13)18/h3-6,8-9H,2,7,10-11H2,1H3
InChIKeyNRXSUYUDJKWLNH-UHFFFAOYSA-N
MW465.03 g/mol
LogP4.94
Rot. Bonds6

About 4-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-1-ethylpyrazole

4-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-1-ethylpyrazole (PubChem CID 79456415) has the molecular formula C15H17Br3N2 and a molecular weight of 465.03 g/mol. Its IUPAC name is 4-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-1-ethylpyrazole.

Molecular Properties

Compound Name4-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-1-ethylpyrazole
PubChem CID79456415
Molecular FormulaC15H17Br3N2
Molecular Weight465.03 g/mol
Exact Mass461.89
IUPAC Name4-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-1-ethylpyrazole
SMILESCCn1cc(CC(CBr)(CBr)c2ccccc2Br)cn1
InChIInChI=1S/C15H17Br3N2/c1-2-20-9-12(8-19-20)7-15(10-16,11-17)13-5-3-4-6-14(13)18/h3-6,8-9H,2,7,10-11H2,1H3
InChIKeyNRXSUYUDJKWLNH-UHFFFAOYSA-N
XLogP4.94
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.03
LogP ≤ 54.94
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-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-1-ethylpyrazole
CID 79456530
2-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)propane-1,3-diol
CID 79450944
2-[(1-ethylpyrazol-4-yl)methyl]-2-phenylbutan-1-amine
CID 62723308
1-(2-bromophenyl)-2-(1-ethylpyrazol-4-yl)ethanone
CID 62126241
1,4-diethylpyrazole;ethane
CID 143641951
1-(1-ethylpyrazol-4-yl)-2-phenylpentan-2-amine
CID 62127656
4-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-1-ethylpyrazole
CID 79453485
N-tert-butyl-3-(1-ethylpyrazol-4-yl)-2,2-dimethylpropan-1-amine
CID 62724346
1-(3-bromo-2-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethanol
CID 107953993
N'-benzyl-N'-[(1-ethylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 62127057
1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(1-ethylpyrazol-4-yl)ethanone
CID 114965431
1-amino-3-(1-ethylpyrazol-4-yl)-2-methylpropan-2-ol
CID 66037685

Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-1-ethylpyrazole?
The IUPAC name of 4-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-1-ethylpyrazole (CID 79456415) is 4-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-1-ethylpyrazole.
What is the SMILES notation for 4-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-1-ethylpyrazole?
The canonical SMILES for 4-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-1-ethylpyrazole is CCn1cc(CC(CBr)(CBr)c2ccccc2Br)cn1.
What is the InChIKey of 4-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-1-ethylpyrazole?
The InChIKey is NRXSUYUDJKWLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br3N2/c1-2-20-9-12(8-19-20)7-15(10-16,11-17)13-5-3-4-6-14(13)18/h3-6,8-9H,2,7,10-11H2,1H3.
What are the key properties of 4-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-1-ethylpyrazole?
4-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-1-ethylpyrazole has a molecular weight of 465.03 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-1-ethylpyrazole is sourced from PubChem (CID 79456415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).