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

C16H19Br2ClN2 — CID 66040753

IUPAC5-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)c(Cl)c1CC(CBr)Cc1ccccc1Br
InChIInChI=1S/C16H19Br2ClN2/c1-3-21-15(16(19)11(2)20-21)9-12(10-17)8-13-6-4-5-7-14(13)18/h4-7,12H,3,8-10H2,1-2H3
InChIKeyIYMPHWLSGVZLMT-UHFFFAOYSA-N
MW434.60 g/mol
LogP5.42
Rot. Bonds6

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

5-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole (PubChem CID 66040753) has the molecular formula C16H19Br2ClN2 and a molecular weight of 434.60 g/mol. Its IUPAC name is 5-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole.

Molecular Properties

Compound Name5-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole
PubChem CID66040753
Molecular FormulaC16H19Br2ClN2
Molecular Weight434.60 g/mol
Exact Mass431.96
IUPAC Name5-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)c(Cl)c1CC(CBr)Cc1ccccc1Br
InChIInChI=1S/C16H19Br2ClN2/c1-3-21-15(16(19)11(2)20-21)9-12(10-17)8-13-6-4-5-7-14(13)18/h4-7,12H,3,8-10H2,1-2H3
InChIKeyIYMPHWLSGVZLMT-UHFFFAOYSA-N
XLogP5.42
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.60
LogP ≤ 55.42
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

5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole
CID 66042322
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-3-(2-bromophenyl)propan-1-ol
CID 66037857
5-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-4-chloro-1,3-dimethylpyrazole
CID 66043750
2-(2-bromophenyl)-3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)propanoic acid
CID 79434068
5-[3-bromo-2-(3-fluorophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole
CID 79432479
1-(2-bromo-6-fluorophenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethanamine
CID 114886690
5-(3-bromo-2-methyl-3-phenylpropyl)-4-chloro-1-ethyl-3-methylpyrazole
CID 104846532
[1-(3-bromo-2-methylphenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethyl]hydrazine
CID 105317005
4-bromo-5-[3-bromo-2-(bromomethyl)propyl]-1-ethyl-3-methylpyrazole
CID 79453099
4-chloro-5-[2-(chloromethyl)-3-(4-chlorophenyl)propyl]-1-ethyl-3-methylpyrazole
CID 66035055
1-(3-bromo-2-fluorophenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methylethanamine
CID 107953244
4-chloro-5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-ethyl-3-methylpyrazole
CID 66050315

Frequently Asked Questions

What is the IUPAC name of 5-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole?
The IUPAC name of 5-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole (CID 66040753) is 5-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole.
What is the SMILES notation for 5-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole?
The canonical SMILES for 5-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole is CCn1nc(C)c(Cl)c1CC(CBr)Cc1ccccc1Br.
What is the InChIKey of 5-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole?
The InChIKey is IYMPHWLSGVZLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Br2ClN2/c1-3-21-15(16(19)11(2)20-21)9-12(10-17)8-13-6-4-5-7-14(13)18/h4-7,12H,3,8-10H2,1-2H3.
What are the key properties of 5-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole?
5-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole has a molecular weight of 434.60 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-4-chloro-1-ethyl-3-methylpyrazole is sourced from PubChem (CID 66040753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).