4-(bromomethyl)-5-(2-ethyl-5-methylpyrrolidin-1-yl)-1,3-dimethylpyrazole

C13H22BrN3 — CID 107084959

IUPAC4-(bromomethyl)-5-(2-ethyl-5-methylpyrrolidin-1-yl)-1,3-dimethylpyrazole
SMILESCCC1CCC(C)N1c1c(CBr)c(C)nn1C
InChIInChI=1S/C13H22BrN3/c1-5-11-7-6-9(2)17(11)13-12(8-14)10(3)15-16(13)4/h9,11H,5-8H2,1-4H3
InChIKeyXPTLUHJZHIPPJS-UHFFFAOYSA-N
MW300.24 g/mol
LogP3.39
Rot. Bonds3

About 4-(bromomethyl)-5-(2-ethyl-5-methylpyrrolidin-1-yl)-1,3-dimethylpyrazole

4-(bromomethyl)-5-(2-ethyl-5-methylpyrrolidin-1-yl)-1,3-dimethylpyrazole (PubChem CID 107084959) has the molecular formula C13H22BrN3 and a molecular weight of 300.24 g/mol. Its IUPAC name is 4-(bromomethyl)-5-(2-ethyl-5-methylpyrrolidin-1-yl)-1,3-dimethylpyrazole.

Molecular Properties

Compound Name4-(bromomethyl)-5-(2-ethyl-5-methylpyrrolidin-1-yl)-1,3-dimethylpyrazole
PubChem CID107084959
Molecular FormulaC13H22BrN3
Molecular Weight300.24 g/mol
Exact Mass299.10
IUPAC Name4-(bromomethyl)-5-(2-ethyl-5-methylpyrrolidin-1-yl)-1,3-dimethylpyrazole
SMILESCCC1CCC(C)N1c1c(CBr)c(C)nn1C
InChIInChI=1S/C13H22BrN3/c1-5-11-7-6-9(2)17(11)13-12(8-14)10(3)15-16(13)4/h9,11H,5-8H2,1-4H3
InChIKeyXPTLUHJZHIPPJS-UHFFFAOYSA-N
XLogP3.39
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(bromomethyl)-1,3-dimethyl-5-(3-methylpyrrolidin-1-yl)pyrazole
CID 107080851
4-(bromomethyl)-5-(3,3-dimethylazetidin-1-yl)-1,3-dimethylpyrazole
CID 130691382
5-(azetidin-1-yl)-4-(bromomethyl)-1,3-dimethylpyrazole
CID 130547741
4-(bromomethyl)-1,3-dimethyl-5-(3-propylpyrrolidin-1-yl)pyrazole
CID 107085118
4-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]-2,5-dimethylmorpholine
CID 107080299
[5-(2-ethylpyrrolidin-1-yl)-1,3-dimethylpyrazol-4-yl]methanamine
CID 60974475
1-[1-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]pyrrolidin-3-yl]piperidine
CID 107083333
1-[4-(bromomethyl)-2-methylphenyl]-2-ethyl-5-methylpyrrolidine
CID 107084955
[5-(2-ethylpiperidin-1-yl)-1,3-dimethylpyrazol-4-yl]methanol
CID 43266645
2-[4-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]piperazin-1-yl]pyrimidine
CID 107079291
4-chloro-6-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methylpyrimidine
CID 83135757
1-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]-5,6-dimethylbenzimidazole
CID 107085724

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-5-(2-ethyl-5-methylpyrrolidin-1-yl)-1,3-dimethylpyrazole?
The IUPAC name of 4-(bromomethyl)-5-(2-ethyl-5-methylpyrrolidin-1-yl)-1,3-dimethylpyrazole (CID 107084959) is 4-(bromomethyl)-5-(2-ethyl-5-methylpyrrolidin-1-yl)-1,3-dimethylpyrazole.
What is the SMILES notation for 4-(bromomethyl)-5-(2-ethyl-5-methylpyrrolidin-1-yl)-1,3-dimethylpyrazole?
The canonical SMILES for 4-(bromomethyl)-5-(2-ethyl-5-methylpyrrolidin-1-yl)-1,3-dimethylpyrazole is CCC1CCC(C)N1c1c(CBr)c(C)nn1C.
What is the InChIKey of 4-(bromomethyl)-5-(2-ethyl-5-methylpyrrolidin-1-yl)-1,3-dimethylpyrazole?
The InChIKey is XPTLUHJZHIPPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3/c1-5-11-7-6-9(2)17(11)13-12(8-14)10(3)15-16(13)4/h9,11H,5-8H2,1-4H3.
What are the key properties of 4-(bromomethyl)-5-(2-ethyl-5-methylpyrrolidin-1-yl)-1,3-dimethylpyrazole?
4-(bromomethyl)-5-(2-ethyl-5-methylpyrrolidin-1-yl)-1,3-dimethylpyrazole has a molecular weight of 300.24 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-(2-ethyl-5-methylpyrrolidin-1-yl)-1,3-dimethylpyrazole is sourced from PubChem (CID 107084959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).