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

C13H22BrClN2 — CID 66050888

IUPAC5-[2-(bromomethyl)-2-methylpentyl]-4-chloro-1-ethyl-3-methylpyrazole
SMILESCCCC(C)(CBr)Cc1c(Cl)c(C)nn1CC
InChIInChI=1S/C13H22BrClN2/c1-5-7-13(4,9-14)8-11-12(15)10(3)16-17(11)6-2/h5-9H2,1-4H3
InChIKeyUZRVQBXFDRYUJG-UHFFFAOYSA-N
MW321.69 g/mol
LogP4.61
Rot. Bonds6

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

5-[2-(bromomethyl)-2-methylpentyl]-4-chloro-1-ethyl-3-methylpyrazole (PubChem CID 66050888) has the molecular formula C13H22BrClN2 and a molecular weight of 321.69 g/mol. Its IUPAC name is 5-[2-(bromomethyl)-2-methylpentyl]-4-chloro-1-ethyl-3-methylpyrazole.

Molecular Properties

Compound Name5-[2-(bromomethyl)-2-methylpentyl]-4-chloro-1-ethyl-3-methylpyrazole
PubChem CID66050888
Molecular FormulaC13H22BrClN2
Molecular Weight321.69 g/mol
Exact Mass320.07
IUPAC Name5-[2-(bromomethyl)-2-methylpentyl]-4-chloro-1-ethyl-3-methylpyrazole
SMILESCCCC(C)(CBr)Cc1c(Cl)c(C)nn1CC
InChIInChI=1S/C13H22BrClN2/c1-5-7-13(4,9-14)8-11-12(15)10(3)16-17(11)6-2/h5-9H2,1-4H3
InChIKeyUZRVQBXFDRYUJG-UHFFFAOYSA-N
XLogP4.61
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.69
LogP ≤ 54.61
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-(3-bromo-2,2-dimethylpropyl)-4-chloro-1-ethyl-3-methylpyrazole
CID 66048622
5-[2,2-bis(chloromethyl)pentyl]-4-chloro-1-ethyl-3-methylpyrazole
CID 79448143
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-methylbutan-1-ol
CID 66059584
5-[2-(bromomethyl)-2-methylbut-3-enyl]-4-chloro-1-ethyl-3-methylpyrazole
CID 102642292
5-[2-(bromomethyl)-2-methylpentyl]-1-ethyl-3-methylpyrazole
CID 66049564
5-[2-(bromomethyl)-2-phenylbutyl]-4-chloro-1-ethyl-3-methylpyrazole
CID 66048070
4-chloro-5-(2-chloro-5,5-dimethylhexyl)-1-ethyl-3-methylpyrazole
CID 114211848
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-methyl-N-propylbut-3-en-1-amine
CID 102640914
3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyclopropyl-2-methylpropan-1-ol
CID 83150607
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 83160310
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)propan-2-ol
CID 70851786
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2-methoxyethylamino)-2-methylbutan-2-ol
CID 66001097

Frequently Asked Questions

What is the IUPAC name of 5-[2-(bromomethyl)-2-methylpentyl]-4-chloro-1-ethyl-3-methylpyrazole?
The IUPAC name of 5-[2-(bromomethyl)-2-methylpentyl]-4-chloro-1-ethyl-3-methylpyrazole (CID 66050888) is 5-[2-(bromomethyl)-2-methylpentyl]-4-chloro-1-ethyl-3-methylpyrazole.
What is the SMILES notation for 5-[2-(bromomethyl)-2-methylpentyl]-4-chloro-1-ethyl-3-methylpyrazole?
The canonical SMILES for 5-[2-(bromomethyl)-2-methylpentyl]-4-chloro-1-ethyl-3-methylpyrazole is CCCC(C)(CBr)Cc1c(Cl)c(C)nn1CC.
What is the InChIKey of 5-[2-(bromomethyl)-2-methylpentyl]-4-chloro-1-ethyl-3-methylpyrazole?
The InChIKey is UZRVQBXFDRYUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrClN2/c1-5-7-13(4,9-14)8-11-12(15)10(3)16-17(11)6-2/h5-9H2,1-4H3.
What are the key properties of 5-[2-(bromomethyl)-2-methylpentyl]-4-chloro-1-ethyl-3-methylpyrazole?
5-[2-(bromomethyl)-2-methylpentyl]-4-chloro-1-ethyl-3-methylpyrazole has a molecular weight of 321.69 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(bromomethyl)-2-methylpentyl]-4-chloro-1-ethyl-3-methylpyrazole is sourced from PubChem (CID 66050888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).