3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]piperidin-4-one

C13H20BrN3O — CID 114451628

IUPAC3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]piperidin-4-one
SMILESCCc1nn(CC)c(CC2CNCCC2=O)c1Br
InChIInChI=1S/C13H20BrN3O/c1-3-10-13(14)11(17(4-2)16-10)7-9-8-15-6-5-12(9)18/h9,15H,3-8H2,1-2H3
InChIKeyRXNPZJAOKVCKJU-UHFFFAOYSA-N
MW314.23 g/mol
LogP1.95
Rot. Bonds4

About 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]piperidin-4-one

3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]piperidin-4-one (PubChem CID 114451628) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]piperidin-4-one.

Molecular Properties

Compound Name3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]piperidin-4-one
PubChem CID114451628
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]piperidin-4-one
SMILESCCc1nn(CC)c(CC2CNCCC2=O)c1Br
InChIInChI=1S/C13H20BrN3O/c1-3-10-13(14)11(17(4-2)16-10)7-9-8-15-6-5-12(9)18/h9,15H,3-8H2,1-2H3
InChIKeyRXNPZJAOKVCKJU-UHFFFAOYSA-N
XLogP1.95
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]piperidin-4-one?
The IUPAC name of 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]piperidin-4-one (CID 114451628) is 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]piperidin-4-one.
What is the SMILES notation for 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]piperidin-4-one?
The canonical SMILES for 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]piperidin-4-one is CCc1nn(CC)c(CC2CNCCC2=O)c1Br.
What is the InChIKey of 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]piperidin-4-one?
The InChIKey is RXNPZJAOKVCKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-3-10-13(14)11(17(4-2)16-10)7-9-8-15-6-5-12(9)18/h9,15H,3-8H2,1-2H3.
What are the key properties of 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]piperidin-4-one?
3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]piperidin-4-one has a molecular weight of 314.23 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]piperidin-4-one is sourced from PubChem (CID 114451628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).