2-[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-fluoroethyl]piperidine

C13H21BrFN3 — CID 106635085

IUPAC2-[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-fluoroethyl]piperidine
SMILESCCc1nn(C)c(CC(F)C2CCCCN2)c1Br
InChIInChI=1S/C13H21BrFN3/c1-3-10-13(14)12(18(2)17-10)8-9(15)11-6-4-5-7-16-11/h9,11,16H,3-8H2,1-2H3
InChIKeyZUDWAKLASRGXTK-UHFFFAOYSA-N
MW318.23 g/mol
LogP2.77
Rot. Bonds4

About 2-[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-fluoroethyl]piperidine

2-[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-fluoroethyl]piperidine (PubChem CID 106635085) has the molecular formula C13H21BrFN3 and a molecular weight of 318.23 g/mol. Its IUPAC name is 2-[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-fluoroethyl]piperidine.

Molecular Properties

Compound Name2-[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-fluoroethyl]piperidine
PubChem CID106635085
Molecular FormulaC13H21BrFN3
Molecular Weight318.23 g/mol
Exact Mass317.09
IUPAC Name2-[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-fluoroethyl]piperidine
SMILESCCc1nn(C)c(CC(F)C2CCCCN2)c1Br
InChIInChI=1S/C13H21BrFN3/c1-3-10-13(14)12(18(2)17-10)8-9(15)11-6-4-5-7-16-11/h9,11,16H,3-8H2,1-2H3
InChIKeyZUDWAKLASRGXTK-UHFFFAOYSA-N
XLogP2.77
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-fluoroethyl]piperidine?
The IUPAC name of 2-[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-fluoroethyl]piperidine (CID 106635085) is 2-[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-fluoroethyl]piperidine.
What is the SMILES notation for 2-[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-fluoroethyl]piperidine?
The canonical SMILES for 2-[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-fluoroethyl]piperidine is CCc1nn(C)c(CC(F)C2CCCCN2)c1Br.
What is the InChIKey of 2-[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-fluoroethyl]piperidine?
The InChIKey is ZUDWAKLASRGXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrFN3/c1-3-10-13(14)12(18(2)17-10)8-9(15)11-6-4-5-7-16-11/h9,11,16H,3-8H2,1-2H3.
What are the key properties of 2-[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-fluoroethyl]piperidine?
2-[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-fluoroethyl]piperidine has a molecular weight of 318.23 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-fluoroethyl]piperidine is sourced from PubChem (CID 106635085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).