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

C13H22Br2N2 — CID 66050243

IUPAC4-bromo-5-[2-(bromomethyl)-2-ethylbutyl]-3-ethyl-1-methylpyrazole
SMILESCCc1nn(C)c(CC(CC)(CC)CBr)c1Br
InChIInChI=1S/C13H22Br2N2/c1-5-10-12(15)11(17(4)16-10)8-13(6-2,7-3)9-14/h5-9H2,1-4H3
InChIKeyYFQCAQYFPDQAOP-UHFFFAOYSA-N
MW366.14 g/mol
LogP4.49
Rot. Bonds6

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

4-bromo-5-[2-(bromomethyl)-2-ethylbutyl]-3-ethyl-1-methylpyrazole (PubChem CID 66050243) has the molecular formula C13H22Br2N2 and a molecular weight of 366.14 g/mol. Its IUPAC name is 4-bromo-5-[2-(bromomethyl)-2-ethylbutyl]-3-ethyl-1-methylpyrazole.

Molecular Properties

Compound Name4-bromo-5-[2-(bromomethyl)-2-ethylbutyl]-3-ethyl-1-methylpyrazole
PubChem CID66050243
Molecular FormulaC13H22Br2N2
Molecular Weight366.14 g/mol
Exact Mass364.01
IUPAC Name4-bromo-5-[2-(bromomethyl)-2-ethylbutyl]-3-ethyl-1-methylpyrazole
SMILESCCc1nn(C)c(CC(CC)(CC)CBr)c1Br
InChIInChI=1S/C13H22Br2N2/c1-5-10-12(15)11(17(4)16-10)8-13(6-2,7-3)9-14/h5-9H2,1-4H3
InChIKeyYFQCAQYFPDQAOP-UHFFFAOYSA-N
XLogP4.49
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.14
LogP ≤ 54.49
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-(bromomethyl)-3-ethyl-1-methylpyrazole
CID 81223578
4-bromo-5-[2-(chloromethyl)-2-methylbutyl]-3-ethyl-1-methylpyrazole
CID 66033623
4-bromo-5-(3-chloro-2,2-dimethylpropyl)-3-ethyl-1-methylpyrazole
CID 66058486
4-bromo-5-[2-(chloromethyl)-2-methylbut-3-enyl]-3-ethyl-1-methylpyrazole
CID 102642045
4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3,3-dimethylbutanoic acid
CID 81004279
4-bromo-5-(3-bromo-2-methylpropyl)-3-ethyl-1-methylpyrazole
CID 66048082
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)butan-2-amine
CID 115996374
3-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2-cyclopropyl-2-methylpropan-1-amine
CID 83148626
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3,3-dimethylpentan-2-one
CID 114978046
3-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-tert-butyl-2-cyclopropyl-2-methylpropan-1-amine
CID 83150655
3-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 79092896
2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3,3-dimethylbutan-1-amine
CID 83138601

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[2-(bromomethyl)-2-ethylbutyl]-3-ethyl-1-methylpyrazole?
The IUPAC name of 4-bromo-5-[2-(bromomethyl)-2-ethylbutyl]-3-ethyl-1-methylpyrazole (CID 66050243) is 4-bromo-5-[2-(bromomethyl)-2-ethylbutyl]-3-ethyl-1-methylpyrazole.
What is the SMILES notation for 4-bromo-5-[2-(bromomethyl)-2-ethylbutyl]-3-ethyl-1-methylpyrazole?
The canonical SMILES for 4-bromo-5-[2-(bromomethyl)-2-ethylbutyl]-3-ethyl-1-methylpyrazole is CCc1nn(C)c(CC(CC)(CC)CBr)c1Br.
What is the InChIKey of 4-bromo-5-[2-(bromomethyl)-2-ethylbutyl]-3-ethyl-1-methylpyrazole?
The InChIKey is YFQCAQYFPDQAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22Br2N2/c1-5-10-12(15)11(17(4)16-10)8-13(6-2,7-3)9-14/h5-9H2,1-4H3.
What are the key properties of 4-bromo-5-[2-(bromomethyl)-2-ethylbutyl]-3-ethyl-1-methylpyrazole?
4-bromo-5-[2-(bromomethyl)-2-ethylbutyl]-3-ethyl-1-methylpyrazole has a molecular weight of 366.14 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[2-(bromomethyl)-2-ethylbutyl]-3-ethyl-1-methylpyrazole is sourced from PubChem (CID 66050243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).