5-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrazole

C13H22BrN3 — CID 80690501

IUPAC5-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrazole
SMILESCc1cc(CN2CCCC2CCCBr)n(C)n1
InChIInChI=1S/C13H22BrN3/c1-11-9-13(16(2)15-11)10-17-8-4-6-12(17)5-3-7-14/h9,12H,3-8,10H2,1-2H3
InChIKeyJJENXQWPGGUCCB-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.87
Rot. Bonds5

About 5-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrazole

5-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrazole (PubChem CID 80690501) has the molecular formula C13H22BrN3 and a molecular weight of 300.24 g/mol. Its IUPAC name is 5-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrazole.

Molecular Properties

Compound Name5-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrazole
PubChem CID80690501
Molecular FormulaC13H22BrN3
Molecular Weight300.24 g/mol
Exact Mass299.10
IUPAC Name5-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrazole
SMILESCc1cc(CN2CCCC2CCCBr)n(C)n1
InChIInChI=1S/C13H22BrN3/c1-11-9-13(16(2)15-11)10-17-8-4-6-12(17)5-3-7-14/h9,12H,3-8,10H2,1-2H3
InChIKeyJJENXQWPGGUCCB-UHFFFAOYSA-N
XLogP2.87
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.87
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

2-(bromomethyl)-1-[(2,5-dimethylpyrazol-3-yl)methyl]azepane
CID 116638368
5-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrazole
CID 114800374
3-bromo-1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidine
CID 80679515
2-(3-bromopropyl)-1-(3-methylbutyl)pyrrolidine
CID 80691753
2-(3-bromopropyl)-1-[(4-iodophenyl)methyl]pyrrolidine
CID 80690776
1-[2-[2-(3-bromopropyl)pyrrolidin-1-yl]ethyl]-2-methylimidazole
CID 80691757
5-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-1-propan-2-yl-1,2,4-triazole
CID 80689947
2-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-6-methoxypyridine
CID 80690069
ethyl 1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidine-2-carboxylate
CID 115539286
5-[(3-bromopyrrolidin-1-yl)methyl]-1,3-dimethylpyrazole
CID 80676862
2-(2-bromoethyl)-1-[(2,4,6-trimethylphenyl)methyl]pyrrolidine
CID 112747825
(2R)-1-benzyl-2-(3-bromopropyl)piperidine
CID 97161904

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrazole?
The IUPAC name of 5-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrazole (CID 80690501) is 5-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrazole.
What is the SMILES notation for 5-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrazole?
The canonical SMILES for 5-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrazole is Cc1cc(CN2CCCC2CCCBr)n(C)n1.
What is the InChIKey of 5-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrazole?
The InChIKey is JJENXQWPGGUCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3/c1-11-9-13(16(2)15-11)10-17-8-4-6-12(17)5-3-7-14/h9,12H,3-8,10H2,1-2H3.
What are the key properties of 5-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrazole?
5-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrazole has a molecular weight of 300.24 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrazole is sourced from PubChem (CID 80690501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).