3-(bromomethyl)-1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine

C13H22BrN3 — CID 80679649

IUPAC3-(bromomethyl)-1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine
SMILESCCc1cc(CN2CCCC(CBr)C2)n(C)n1
InChIInChI=1S/C13H22BrN3/c1-3-12-7-13(16(2)15-12)10-17-6-4-5-11(8-14)9-17/h7,11H,3-6,8-10H2,1-2H3
InChIKeyQFKFCYGFBHWJQK-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.59
Rot. Bonds4

About 3-(bromomethyl)-1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine

3-(bromomethyl)-1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine (PubChem CID 80679649) has the molecular formula C13H22BrN3 and a molecular weight of 300.24 g/mol. Its IUPAC name is 3-(bromomethyl)-1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine.

Molecular Properties

Compound Name3-(bromomethyl)-1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine
PubChem CID80679649
Molecular FormulaC13H22BrN3
Molecular Weight300.24 g/mol
Exact Mass299.10
IUPAC Name3-(bromomethyl)-1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine
SMILESCCc1cc(CN2CCCC(CBr)C2)n(C)n1
InChIInChI=1S/C13H22BrN3/c1-3-12-7-13(16(2)15-12)10-17-6-4-5-11(8-14)9-17/h7,11H,3-6,8-10H2,1-2H3
InChIKeyQFKFCYGFBHWJQK-UHFFFAOYSA-N
XLogP2.59
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.59
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

(3R)-1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrolidin-3-amine
CID 115301883
(3R)-1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpiperazine
CID 104975653
3-(bromomethyl)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidine
CID 80680575
3-bromo-1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidine
CID 80679515
3-(bromomethyl)-1-[2-(2-methylpyrazol-3-yl)ethyl]piperidine
CID 103015263
2-[1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrolidin-2-yl]cyclohexan-1-ol
CID 114339641
5-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrazole
CID 114800374
5-[[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]methyl]-1-methylpyrazol-3-amine
CID 146287766
3-(bromomethyl)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine
CID 80679311
3-(bromomethyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine
CID 80680131
4-cyclopentyl-1-(3-ethyl-1-methylpyrazol-5-yl)-N-methylbutan-2-amine
CID 104999122
3-(bromomethyl)-1-pentylpiperidine
CID 80679758

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine?
The IUPAC name of 3-(bromomethyl)-1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine (CID 80679649) is 3-(bromomethyl)-1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine.
What is the SMILES notation for 3-(bromomethyl)-1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine?
The canonical SMILES for 3-(bromomethyl)-1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine is CCc1cc(CN2CCCC(CBr)C2)n(C)n1.
What is the InChIKey of 3-(bromomethyl)-1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine?
The InChIKey is QFKFCYGFBHWJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3/c1-3-12-7-13(16(2)15-12)10-17-6-4-5-11(8-14)9-17/h7,11H,3-6,8-10H2,1-2H3.
What are the key properties of 3-(bromomethyl)-1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine?
3-(bromomethyl)-1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine has a molecular weight of 300.24 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine is sourced from PubChem (CID 80679649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).