4-bromo-5-[3-chloro-2-(chloromethyl)-2-methylpropyl]-1,3-diethylpyrazole

C12H19BrCl2N2 — CID 79448216

IUPAC4-bromo-5-[3-chloro-2-(chloromethyl)-2-methylpropyl]-1,3-diethylpyrazole
SMILESCCc1nn(CC)c(CC(C)(CCl)CCl)c1Br
InChIInChI=1S/C12H19BrCl2N2/c1-4-9-11(13)10(17(5-2)16-9)6-12(3,7-14)8-15/h4-8H2,1-3H3
InChIKeyZPYVLRWAQNHQIZ-UHFFFAOYSA-N
MW342.11 g/mol
LogP4.25
Rot. Bonds6

About 4-bromo-5-[3-chloro-2-(chloromethyl)-2-methylpropyl]-1,3-diethylpyrazole

4-bromo-5-[3-chloro-2-(chloromethyl)-2-methylpropyl]-1,3-diethylpyrazole (PubChem CID 79448216) has the molecular formula C12H19BrCl2N2 and a molecular weight of 342.11 g/mol. Its IUPAC name is 4-bromo-5-[3-chloro-2-(chloromethyl)-2-methylpropyl]-1,3-diethylpyrazole.

Molecular Properties

Compound Name4-bromo-5-[3-chloro-2-(chloromethyl)-2-methylpropyl]-1,3-diethylpyrazole
PubChem CID79448216
Molecular FormulaC12H19BrCl2N2
Molecular Weight342.11 g/mol
Exact Mass340.01
IUPAC Name4-bromo-5-[3-chloro-2-(chloromethyl)-2-methylpropyl]-1,3-diethylpyrazole
SMILESCCc1nn(CC)c(CC(C)(CCl)CCl)c1Br
InChIInChI=1S/C12H19BrCl2N2/c1-4-9-11(13)10(17(5-2)16-9)6-12(3,7-14)8-15/h4-8H2,1-3H3
InChIKeyZPYVLRWAQNHQIZ-UHFFFAOYSA-N
XLogP4.25
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.11
LogP ≤ 54.25
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-(chloromethyl)-2-methylbutyl]-3-ethyl-1-methylpyrazole
CID 66033623
1-(4-bromo-1,3-diethylpyrazol-5-yl)-2-methylheptan-2-ol
CID 80558058
1-(4-bromo-1,3-diethylpyrazol-5-yl)-2-methyl-3-(propylamino)propan-2-ol
CID 66037713
N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-chloro-3-methylpentan-3-amine
CID 114152909
1-(4-bromo-1,3-diethylpyrazol-5-yl)-2-(furan-3-yl)propan-2-ol
CID 115467182
4-bromo-5-[2-(chloromethyl)butyl]-1,3-diethylpyrazole
CID 66033443
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-4,4-dimethylpentan-2-ol
CID 116713159
4-bromo-5-(3-chloro-2,2-dimethylpropyl)-3-ethyl-1-methylpyrazole
CID 66058486
N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 83142524
4-bromo-1,3-diethyl-5-(3-methylbutan-2-ylsulfanylmethyl)pyrazole
CID 107754260
3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol
CID 66186937
3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylsulfanyl]-2-methylpropan-1-ol
CID 66102925

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[3-chloro-2-(chloromethyl)-2-methylpropyl]-1,3-diethylpyrazole?
The IUPAC name of 4-bromo-5-[3-chloro-2-(chloromethyl)-2-methylpropyl]-1,3-diethylpyrazole (CID 79448216) is 4-bromo-5-[3-chloro-2-(chloromethyl)-2-methylpropyl]-1,3-diethylpyrazole.
What is the SMILES notation for 4-bromo-5-[3-chloro-2-(chloromethyl)-2-methylpropyl]-1,3-diethylpyrazole?
The canonical SMILES for 4-bromo-5-[3-chloro-2-(chloromethyl)-2-methylpropyl]-1,3-diethylpyrazole is CCc1nn(CC)c(CC(C)(CCl)CCl)c1Br.
What is the InChIKey of 4-bromo-5-[3-chloro-2-(chloromethyl)-2-methylpropyl]-1,3-diethylpyrazole?
The InChIKey is ZPYVLRWAQNHQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrCl2N2/c1-4-9-11(13)10(17(5-2)16-9)6-12(3,7-14)8-15/h4-8H2,1-3H3.
What are the key properties of 4-bromo-5-[3-chloro-2-(chloromethyl)-2-methylpropyl]-1,3-diethylpyrazole?
4-bromo-5-[3-chloro-2-(chloromethyl)-2-methylpropyl]-1,3-diethylpyrazole has a molecular weight of 342.11 g/mol, XLogP of 4.25, 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-chloro-2-(chloromethyl)-2-methylpropyl]-1,3-diethylpyrazole is sourced from PubChem (CID 79448216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).