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

C13H23BrN2 — CID 66047676

IUPAC5-[2-(bromomethyl)-4-methylpentyl]-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)cc1CC(CBr)CC(C)C
InChIInChI=1S/C13H23BrN2/c1-5-16-13(7-11(4)15-16)8-12(9-14)6-10(2)3/h7,10,12H,5-6,8-9H2,1-4H3
InChIKeyQFFVIHNYJQZSNA-UHFFFAOYSA-N
MW287.25 g/mol
LogP3.81
Rot. Bonds6

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

5-[2-(bromomethyl)-4-methylpentyl]-1-ethyl-3-methylpyrazole (PubChem CID 66047676) has the molecular formula C13H23BrN2 and a molecular weight of 287.25 g/mol. Its IUPAC name is 5-[2-(bromomethyl)-4-methylpentyl]-1-ethyl-3-methylpyrazole.

Molecular Properties

Compound Name5-[2-(bromomethyl)-4-methylpentyl]-1-ethyl-3-methylpyrazole
PubChem CID66047676
Molecular FormulaC13H23BrN2
Molecular Weight287.25 g/mol
Exact Mass286.10
IUPAC Name5-[2-(bromomethyl)-4-methylpentyl]-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)cc1CC(CBr)CC(C)C
InChIInChI=1S/C13H23BrN2/c1-5-16-13(7-11(4)15-16)8-12(9-14)6-10(2)3/h7,10,12H,5-6,8-9H2,1-4H3
InChIKeyQFFVIHNYJQZSNA-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
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-(chloromethyl)-4-methylpentyl]-1-ethyl-3-methylpyrazole
CID 66036324
1-(2-ethyl-5-methylpyrazol-3-yl)propan-2-ylhydrazine
CID 105201198
1-(2-ethyl-5-methylpyrazol-3-yl)-3-methoxybutan-2-amine
CID 79616916
5-(chloromethyl)-1-ethyl-3-methylpyrazole
CID 50896690
1-(2-ethyl-5-methylpyrazol-3-yl)hexane-2,3-diol
CID 103454836
[1-(2-ethyl-5-methylpyrazol-3-yl)-3-methylpentan-2-yl]hydrazine
CID 105219543
3-ethyl-1-(2-ethyl-5-methylpyrazol-3-yl)-3-N,3-N-dimethylpentane-2,3-diamine
CID 79062269
5-(3-chloro-2-methyl-3-phenylpropyl)-1-ethyl-3-methylpyrazole
CID 113460182
[1-(2-ethyl-5-methylpyrazol-3-yl)-3,3-dimethylbutan-2-yl]hydrazine
CID 105202931
2-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-3-(2-methylphenyl)propan-1-ol
CID 66059722
3-N,3-N-diethyl-1-(2-ethyl-5-methylpyrazol-3-yl)-3-methylbutane-2,3-diamine
CID 79053571
1-(2,6-dimethyl-4-pyridinyl)-2-(2-ethyl-5-methylpyrazol-3-yl)-N-methylethanamine
CID 107503544

Frequently Asked Questions

What is the IUPAC name of 5-[2-(bromomethyl)-4-methylpentyl]-1-ethyl-3-methylpyrazole?
The IUPAC name of 5-[2-(bromomethyl)-4-methylpentyl]-1-ethyl-3-methylpyrazole (CID 66047676) is 5-[2-(bromomethyl)-4-methylpentyl]-1-ethyl-3-methylpyrazole.
What is the SMILES notation for 5-[2-(bromomethyl)-4-methylpentyl]-1-ethyl-3-methylpyrazole?
The canonical SMILES for 5-[2-(bromomethyl)-4-methylpentyl]-1-ethyl-3-methylpyrazole is CCn1nc(C)cc1CC(CBr)CC(C)C.
What is the InChIKey of 5-[2-(bromomethyl)-4-methylpentyl]-1-ethyl-3-methylpyrazole?
The InChIKey is QFFVIHNYJQZSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN2/c1-5-16-13(7-11(4)15-16)8-12(9-14)6-10(2)3/h7,10,12H,5-6,8-9H2,1-4H3.
What are the key properties of 5-[2-(bromomethyl)-4-methylpentyl]-1-ethyl-3-methylpyrazole?
5-[2-(bromomethyl)-4-methylpentyl]-1-ethyl-3-methylpyrazole has a molecular weight of 287.25 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(bromomethyl)-4-methylpentyl]-1-ethyl-3-methylpyrazole is sourced from PubChem (CID 66047676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).