3-(2-bromoethyl)-1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]piperidine

C15H25BrClN3 — CID 80691876

IUPAC3-(2-bromoethyl)-1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]piperidine
SMILESCCc1nn(CC)c(CN2CCCC(CCBr)C2)c1Cl
InChIInChI=1S/C15H25BrClN3/c1-3-13-15(17)14(20(4-2)18-13)11-19-9-5-6-12(10-19)7-8-16/h12H,3-11H2,1-2H3
InChIKeyDBFJPRMUVRODLJ-UHFFFAOYSA-N
MW362.74 g/mol
LogP4.12
Rot. Bonds6

About 3-(2-bromoethyl)-1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]piperidine

3-(2-bromoethyl)-1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]piperidine (PubChem CID 80691876) has the molecular formula C15H25BrClN3 and a molecular weight of 362.74 g/mol. Its IUPAC name is 3-(2-bromoethyl)-1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]piperidine.

Molecular Properties

Compound Name3-(2-bromoethyl)-1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]piperidine
PubChem CID80691876
Molecular FormulaC15H25BrClN3
Molecular Weight362.74 g/mol
Exact Mass361.09
IUPAC Name3-(2-bromoethyl)-1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]piperidine
SMILESCCc1nn(CC)c(CN2CCCC(CCBr)C2)c1Cl
InChIInChI=1S/C15H25BrClN3/c1-3-13-15(17)14(20(4-2)18-13)11-19-9-5-6-12(10-19)7-8-16/h12H,3-11H2,1-2H3
InChIKeyDBFJPRMUVRODLJ-UHFFFAOYSA-N
XLogP4.12
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.74
LogP ≤ 54.12
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-(2-bromoethyl)-1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]piperidine
CID 80671369
3-bromo-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine
CID 80679511
5-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-4-chloro-3-ethyl-1-methylpyrazole
CID 80690615
(3S)-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidin-3-ol
CID 107225981
4-[[3-(2-bromoethyl)piperidin-1-yl]methyl]pyridine
CID 80690340
5-(3-bromo-2-cyclopropyl-2-methylpropyl)-4-chloro-1,3-diethylpyrazole
CID 83150958
(3R)-1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrolidin-3-amine
CID 115301850
5-(3-bromo-2-cyclopentylpropyl)-4-chloro-1,3-diethylpyrazole
CID 112570654
3-(2-bromoethyl)-1-[(2,5-dichlorophenyl)methyl]piperidine
CID 80690764
5-(3-bromo-3-cyclopentylpropyl)-4-chloro-1,3-diethylpyrazole
CID 113390424
2-[3-(2-bromoethyl)piperidin-1-yl]-N,N-diethylethanamine
CID 107913841
4-[[3-(2-bromoethyl)piperidin-1-yl]methyl]phenol
CID 80691743

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]piperidine?
The IUPAC name of 3-(2-bromoethyl)-1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]piperidine (CID 80691876) is 3-(2-bromoethyl)-1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]piperidine.
What is the SMILES notation for 3-(2-bromoethyl)-1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]piperidine?
The canonical SMILES for 3-(2-bromoethyl)-1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]piperidine is CCc1nn(CC)c(CN2CCCC(CCBr)C2)c1Cl.
What is the InChIKey of 3-(2-bromoethyl)-1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]piperidine?
The InChIKey is DBFJPRMUVRODLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrClN3/c1-3-13-15(17)14(20(4-2)18-13)11-19-9-5-6-12(10-19)7-8-16/h12H,3-11H2,1-2H3.
What are the key properties of 3-(2-bromoethyl)-1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]piperidine?
3-(2-bromoethyl)-1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]piperidine has a molecular weight of 362.74 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]piperidine is sourced from PubChem (CID 80691876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).