3-bromo-1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidine

C11H18BrN3 — CID 80679515

IUPAC3-bromo-1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidine
SMILESCc1cc(CN2CCCC(Br)C2)n(C)n1
InChIInChI=1S/C11H18BrN3/c1-9-6-11(14(2)13-9)8-15-5-3-4-10(12)7-15/h6,10H,3-5,7-8H2,1-2H3
InChIKeyIYGUKDAAHWNCHV-UHFFFAOYSA-N
MW272.19 g/mol
LogP2.09
Rot. Bonds2

About 3-bromo-1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidine

3-bromo-1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidine (PubChem CID 80679515) has the molecular formula C11H18BrN3 and a molecular weight of 272.19 g/mol. Its IUPAC name is 3-bromo-1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidine.

Molecular Properties

Compound Name3-bromo-1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidine
PubChem CID80679515
Molecular FormulaC11H18BrN3
Molecular Weight272.19 g/mol
Exact Mass271.07
IUPAC Name3-bromo-1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidine
SMILESCc1cc(CN2CCCC(Br)C2)n(C)n1
InChIInChI=1S/C11H18BrN3/c1-9-6-11(14(2)13-9)8-15-5-3-4-10(12)7-15/h6,10H,3-5,7-8H2,1-2H3
InChIKeyIYGUKDAAHWNCHV-UHFFFAOYSA-N
XLogP2.09
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidine?
The IUPAC name of 3-bromo-1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidine (CID 80679515) is 3-bromo-1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidine.
What is the SMILES notation for 3-bromo-1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidine?
The canonical SMILES for 3-bromo-1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidine is Cc1cc(CN2CCCC(Br)C2)n(C)n1.
What is the InChIKey of 3-bromo-1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidine?
The InChIKey is IYGUKDAAHWNCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3/c1-9-6-11(14(2)13-9)8-15-5-3-4-10(12)7-15/h6,10H,3-5,7-8H2,1-2H3.
What are the key properties of 3-bromo-1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidine?
3-bromo-1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidine has a molecular weight of 272.19 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidine is sourced from PubChem (CID 80679515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).