1-(2-bromo-4-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone

C16H18BrClN2O — CID 107996424

IUPAC1-(2-bromo-4-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
SMILESCCC(CC)n1ccc(CC(=O)c2ccc(Cl)cc2Br)n1
InChIInChI=1S/C16H18BrClN2O/c1-3-13(4-2)20-8-7-12(19-20)10-16(21)14-6-5-11(18)9-15(14)17/h5-9,13H,3-4,10H2,1-2H3
InChIKeyUJVPOGYSGQFWAR-UHFFFAOYSA-N
MW369.69 g/mol
LogP5.09
Rot. Bonds6

About 1-(2-bromo-4-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone

1-(2-bromo-4-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone (PubChem CID 107996424) has the molecular formula C16H18BrClN2O and a molecular weight of 369.69 g/mol. Its IUPAC name is 1-(2-bromo-4-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(2-bromo-4-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
PubChem CID107996424
Molecular FormulaC16H18BrClN2O
Molecular Weight369.69 g/mol
Exact Mass368.03
IUPAC Name1-(2-bromo-4-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
SMILESCCC(CC)n1ccc(CC(=O)c2ccc(Cl)cc2Br)n1
InChIInChI=1S/C16H18BrClN2O/c1-3-13(4-2)20-8-7-12(19-20)10-16(21)14-6-5-11(18)9-15(14)17/h5-9,13H,3-4,10H2,1-2H3
InChIKeyUJVPOGYSGQFWAR-UHFFFAOYSA-N
XLogP5.09
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.69
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-amino-4-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 64915396
1-(2,5-dibromophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 114976211
1-(2-chloro-4-fluorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 64785269
1-(4-bromo-3-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 114976208
1-(2-bromo-4-chlorophenyl)-2-(1-cyclopentylpyrazol-3-yl)ethanone
CID 107996435
1-(4-fluoro-3-methylphenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 64783545
1-(3,5-dimethylphenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 114976128
1-(4-amino-3-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 116581933
1-(5-bromo-2-chlorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 114975652
1-(4-chloro-2-fluorophenyl)-2-(1-methylpyrazol-3-yl)ethanone
CID 82868497
1-(4,5-dimethylthiophen-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 114976174
1-(4-bromo-2-fluorophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 114905960

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone?
The IUPAC name of 1-(2-bromo-4-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone (CID 107996424) is 1-(2-bromo-4-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone.
What is the SMILES notation for 1-(2-bromo-4-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone?
The canonical SMILES for 1-(2-bromo-4-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone is CCC(CC)n1ccc(CC(=O)c2ccc(Cl)cc2Br)n1.
What is the InChIKey of 1-(2-bromo-4-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone?
The InChIKey is UJVPOGYSGQFWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrClN2O/c1-3-13(4-2)20-8-7-12(19-20)10-16(21)14-6-5-11(18)9-15(14)17/h5-9,13H,3-4,10H2,1-2H3.
What are the key properties of 1-(2-bromo-4-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone?
1-(2-bromo-4-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone has a molecular weight of 369.69 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone is sourced from PubChem (CID 107996424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).