1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-cyclopentylbutan-2-one

C16H25BrN2O — CID 115779510

IUPAC1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-cyclopentylbutan-2-one
SMILESCCc1nn(CC)c(CC(=O)CCC2CCCC2)c1Br
InChIInChI=1S/C16H25BrN2O/c1-3-14-16(17)15(19(4-2)18-14)11-13(20)10-9-12-7-5-6-8-12/h12H,3-11H2,1-2H3
InChIKeyVYAPLLPHCRRSJW-UHFFFAOYSA-N
MW341.29 g/mol
LogP4.31
Rot. Bonds7

About 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-cyclopentylbutan-2-one

1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-cyclopentylbutan-2-one (PubChem CID 115779510) has the molecular formula C16H25BrN2O and a molecular weight of 341.29 g/mol. Its IUPAC name is 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-cyclopentylbutan-2-one.

Molecular Properties

Compound Name1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-cyclopentylbutan-2-one
PubChem CID115779510
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC Name1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-cyclopentylbutan-2-one
SMILESCCc1nn(CC)c(CC(=O)CCC2CCCC2)c1Br
InChIInChI=1S/C16H25BrN2O/c1-3-14-16(17)15(19(4-2)18-14)11-13(20)10-9-12-7-5-6-8-12/h12H,3-11H2,1-2H3
InChIKeyVYAPLLPHCRRSJW-UHFFFAOYSA-N
XLogP4.31
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-Bromo-1,3-dimethylpyrazol-5-yl)-1,1,1-trifluoropropan-2-one
CID 65855774
1-(4-Bromo-1,3-dimethylpyrazol-5-yl)-4,4,4-trifluorobutan-2-one
CID 65864163
1-(4-Bromo-1-ethyl-3-methylpyrazol-5-yl)-4,4,4-trifluorobutan-2-one
CID 65869036
3-(4-Bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1,1-trifluoropropan-2-one
CID 65869631
3-(4-Bromo-1,3-diethylpyrazol-5-yl)-1,1,1-trifluoropropan-2-one
CID 65886622
1-(4-Bromo-1,3-diethylpyrazol-5-yl)-4,4,4-trifluorobutan-2-one
CID 65889343
3-(4-Bromo-3-ethyl-1-methylpyrazol-5-yl)-1,1,1-trifluoropropan-2-one
CID 65889933
1-(4-Bromo-3-ethyl-1-methylpyrazol-5-yl)-4,4,4-trifluorobutan-2-one
CID 65891908
1-(4-Bromo-1,3-diethylpyrazol-5-yl)-5,5,5-trifluoropentan-2-one
CID 79952988
1-(4-Bromo-1-ethyl-3-methylpyrazol-5-yl)-5,5,5-trifluoropentan-2-one
CID 79953727
1-(4-Bromo-3-ethyl-1-methylpyrazol-5-yl)-5,5,5-trifluoropentan-2-one
CID 79954594
1-(4-Bromo-1,3-dimethylpyrazol-5-yl)-5,5,5-trifluoropentan-2-one
CID 79954598

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-cyclopentylbutan-2-one?
The IUPAC name of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-cyclopentylbutan-2-one (CID 115779510) is 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-cyclopentylbutan-2-one.
What is the SMILES notation for 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-cyclopentylbutan-2-one?
The canonical SMILES for 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-cyclopentylbutan-2-one is CCc1nn(CC)c(CC(=O)CCC2CCCC2)c1Br.
What is the InChIKey of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-cyclopentylbutan-2-one?
The InChIKey is VYAPLLPHCRRSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O/c1-3-14-16(17)15(19(4-2)18-14)11-13(20)10-9-12-7-5-6-8-12/h12H,3-11H2,1-2H3.
What are the key properties of 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-cyclopentylbutan-2-one?
1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-cyclopentylbutan-2-one has a molecular weight of 341.29 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-cyclopentylbutan-2-one is sourced from PubChem (CID 115779510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).