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

C13H23BrN2 — CID 66049564

IUPAC5-[2-(bromomethyl)-2-methylpentyl]-1-ethyl-3-methylpyrazole
SMILESCCCC(C)(CBr)Cc1cc(C)nn1CC
InChIInChI=1S/C13H23BrN2/c1-5-7-13(4,10-14)9-12-8-11(3)15-16(12)6-2/h8H,5-7,9-10H2,1-4H3
InChIKeyOKSOSTOQNCEQSU-UHFFFAOYSA-N
MW287.25 g/mol
LogP3.96
Rot. Bonds6

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

5-[2-(bromomethyl)-2-methylpentyl]-1-ethyl-3-methylpyrazole (PubChem CID 66049564) has the molecular formula C13H23BrN2 and a molecular weight of 287.25 g/mol. Its IUPAC name is 5-[2-(bromomethyl)-2-methylpentyl]-1-ethyl-3-methylpyrazole.

Molecular Properties

Compound Name5-[2-(bromomethyl)-2-methylpentyl]-1-ethyl-3-methylpyrazole
PubChem CID66049564
Molecular FormulaC13H23BrN2
Molecular Weight287.25 g/mol
Exact Mass286.10
IUPAC Name5-[2-(bromomethyl)-2-methylpentyl]-1-ethyl-3-methylpyrazole
SMILESCCCC(C)(CBr)Cc1cc(C)nn1CC
InChIInChI=1S/C13H23BrN2/c1-5-7-13(4,10-14)9-12-8-11(3)15-16(12)6-2/h8H,5-7,9-10H2,1-4H3
InChIKeyOKSOSTOQNCEQSU-UHFFFAOYSA-N
XLogP3.96
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 53.96
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-(bromomethyl)-2-(4-bromophenyl)propyl]-1-ethyl-3-methylpyrazole
CID 79443805
3-(2-ethyl-5-methylpyrazol-3-yl)-1,1-dimethoxy-2-methylpropan-2-ol
CID 66036946
5-[2-(bromomethyl)-2-methylpentyl]-4-chloro-1-ethyl-3-methylpyrazole
CID 66050888
5-[2-(chloromethyl)-2-ethylbutyl]-1-ethyl-3-methylpyrazole
CID 66035159
5-[2-(chloromethyl)-2-methylpentyl]-1,3-dimethylpyrazole
CID 66034911
5-(chloromethyl)-1-ethyl-3-methylpyrazole
CID 50896690
5-[3-bromo-2-(bromomethyl)-2-(3-bromophenyl)propyl]-1-ethyl-3-methylpyrazole
CID 79444052
5-[2-(chloromethyl)-2-ethylhexyl]-1-ethyl-3-methylpyrazole
CID 66034483
2-(aminomethyl)-3-(2-ethyl-5-methylpyrazol-3-yl)-2-methylpropanoic acid
CID 106487287
2-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-2,3-dimethylbutanoic acid
CID 83149292
2-[2-(bromomethyl)-2-methylpentyl]-1,3,5-trimethylbenzene
CID 66049138
ethane;1-(2-ethyl-5-methylpyrazol-3-yl)-N,N-dimethylmethanamine;methanethiol
CID 169135386

Frequently Asked Questions

What is the IUPAC name of 5-[2-(bromomethyl)-2-methylpentyl]-1-ethyl-3-methylpyrazole?
The IUPAC name of 5-[2-(bromomethyl)-2-methylpentyl]-1-ethyl-3-methylpyrazole (CID 66049564) is 5-[2-(bromomethyl)-2-methylpentyl]-1-ethyl-3-methylpyrazole.
What is the SMILES notation for 5-[2-(bromomethyl)-2-methylpentyl]-1-ethyl-3-methylpyrazole?
The canonical SMILES for 5-[2-(bromomethyl)-2-methylpentyl]-1-ethyl-3-methylpyrazole is CCCC(C)(CBr)Cc1cc(C)nn1CC.
What is the InChIKey of 5-[2-(bromomethyl)-2-methylpentyl]-1-ethyl-3-methylpyrazole?
The InChIKey is OKSOSTOQNCEQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN2/c1-5-7-13(4,10-14)9-12-8-11(3)15-16(12)6-2/h8H,5-7,9-10H2,1-4H3.
What are the key properties of 5-[2-(bromomethyl)-2-methylpentyl]-1-ethyl-3-methylpyrazole?
5-[2-(bromomethyl)-2-methylpentyl]-1-ethyl-3-methylpyrazole has a molecular weight of 287.25 g/mol, XLogP of 3.96, 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]-1-ethyl-3-methylpyrazole is sourced from PubChem (CID 66049564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).