2-(bromomethyl)-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine

C13H21BrClN3 — CID 80674648

IUPAC2-(bromomethyl)-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine
SMILESCCc1nn(C)c(CN2CCCCC2CBr)c1Cl
InChIInChI=1S/C13H21BrClN3/c1-3-11-13(15)12(17(2)16-11)9-18-7-5-4-6-10(18)8-14/h10H,3-9H2,1-2H3
InChIKeyHOAFUPUATLLIHO-UHFFFAOYSA-N
MW334.69 g/mol
LogP3.39
Rot. Bonds4

About 2-(bromomethyl)-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine

2-(bromomethyl)-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine (PubChem CID 80674648) has the molecular formula C13H21BrClN3 and a molecular weight of 334.69 g/mol. Its IUPAC name is 2-(bromomethyl)-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine.

Molecular Properties

Compound Name2-(bromomethyl)-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine
PubChem CID80674648
Molecular FormulaC13H21BrClN3
Molecular Weight334.69 g/mol
Exact Mass333.06
IUPAC Name2-(bromomethyl)-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine
SMILESCCc1nn(C)c(CN2CCCCC2CBr)c1Cl
InChIInChI=1S/C13H21BrClN3/c1-3-11-13(15)12(17(2)16-11)9-18-7-5-4-6-10(18)8-14/h10H,3-9H2,1-2H3
InChIKeyHOAFUPUATLLIHO-UHFFFAOYSA-N
XLogP3.39
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.69
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

2-(2-bromoethyl)-1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]piperidine
CID 80671369
5-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-4-chloro-3-ethyl-1-methylpyrazole
CID 80690615
4-bromo-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine
CID 80680393
3-bromo-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine
CID 80679511
2-[1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrolidin-2-yl]cyclopentan-1-ol
CID 114339257
1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681848
(3S)-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidin-3-ol
CID 107225981
N-[[4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]morpholin-3-yl]methyl]propan-2-amine
CID 83101344
1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrolidine-3,4-diol
CID 106672188
2-(bromomethyl)-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-6-methylmorpholine
CID 102936921
1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]azepan-2-yl]propan-2-one
CID 79560603
3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 115314492

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine?
The IUPAC name of 2-(bromomethyl)-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine (CID 80674648) is 2-(bromomethyl)-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine.
What is the SMILES notation for 2-(bromomethyl)-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine?
The canonical SMILES for 2-(bromomethyl)-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine is CCc1nn(C)c(CN2CCCCC2CBr)c1Cl.
What is the InChIKey of 2-(bromomethyl)-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine?
The InChIKey is HOAFUPUATLLIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrClN3/c1-3-11-13(15)12(17(2)16-11)9-18-7-5-4-6-10(18)8-14/h10H,3-9H2,1-2H3.
What are the key properties of 2-(bromomethyl)-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine?
2-(bromomethyl)-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine has a molecular weight of 334.69 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine is sourced from PubChem (CID 80674648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).