1-(2,5-dibromophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone

C16H18Br2N2O — CID 114976211

IUPAC1-(2,5-dibromophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
SMILESCCC(CC)n1ccc(CC(=O)c2cc(Br)ccc2Br)n1
InChIInChI=1S/C16H18Br2N2O/c1-3-13(4-2)20-8-7-12(19-20)10-16(21)14-9-11(17)5-6-15(14)18/h5-9,13H,3-4,10H2,1-2H3
InChIKeyKGMPSPLVXHLMFZ-UHFFFAOYSA-N
MW414.14 g/mol
LogP5.19
Rot. Bonds6

About 1-(2,5-dibromophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone

1-(2,5-dibromophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone (PubChem CID 114976211) has the molecular formula C16H18Br2N2O and a molecular weight of 414.14 g/mol. Its IUPAC name is 1-(2,5-dibromophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(2,5-dibromophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
PubChem CID114976211
Molecular FormulaC16H18Br2N2O
Molecular Weight414.14 g/mol
Exact Mass411.98
IUPAC Name1-(2,5-dibromophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
SMILESCCC(CC)n1ccc(CC(=O)c2cc(Br)ccc2Br)n1
InChIInChI=1S/C16H18Br2N2O/c1-3-13(4-2)20-8-7-12(19-20)10-16(21)14-9-11(17)5-6-15(14)18/h5-9,13H,3-4,10H2,1-2H3
InChIKeyKGMPSPLVXHLMFZ-UHFFFAOYSA-N
XLogP5.19
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.14
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromo-4-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 107996424
1-(4-bromo-3-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 114976208
1-(5-bromo-2-chlorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 114975652
1-(2-bromo-5-iodophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 114026833
1-(2-chloro-4-fluorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 64785269
1-(2-amino-4-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 64915396
1-(4-bromo-2-fluorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 114905960
1-(2,4-dibromophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanol
CID 107947554
1-(3-iodophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 114976178
1-(4,5-dimethylthiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 114976174
1-(3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 64783155
1-(4-fluoro-3-methylphenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 64783545

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone?
The IUPAC name of 1-(2,5-dibromophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone (CID 114976211) is 1-(2,5-dibromophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone.
What is the SMILES notation for 1-(2,5-dibromophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone?
The canonical SMILES for 1-(2,5-dibromophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone is CCC(CC)n1ccc(CC(=O)c2cc(Br)ccc2Br)n1.
What is the InChIKey of 1-(2,5-dibromophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone?
The InChIKey is KGMPSPLVXHLMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Br2N2O/c1-3-13(4-2)20-8-7-12(19-20)10-16(21)14-9-11(17)5-6-15(14)18/h5-9,13H,3-4,10H2,1-2H3.
What are the key properties of 1-(2,5-dibromophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone?
1-(2,5-dibromophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone has a molecular weight of 414.14 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone is sourced from PubChem (CID 114976211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).