1-(3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone

C15H17BrN2O — CID 64783155

IUPAC1-(3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone
SMILESCCC(C)n1ccc(CC(=O)c2cccc(Br)c2)n1
InChIInChI=1S/C15H17BrN2O/c1-3-11(2)18-8-7-14(17-18)10-15(19)12-5-4-6-13(16)9-12/h4-9,11H,3,10H2,1-2H3
InChIKeyOAZRIURUXWOEQX-UHFFFAOYSA-N
MW321.22 g/mol
LogP4.04
Rot. Bonds5

About 1-(3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone

1-(3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone (PubChem CID 64783155) has the molecular formula C15H17BrN2O and a molecular weight of 321.22 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone
PubChem CID64783155
Molecular FormulaC15H17BrN2O
Molecular Weight321.22 g/mol
Exact Mass320.05
IUPAC Name1-(3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone
SMILESCCC(C)n1ccc(CC(=O)c2cccc(Br)c2)n1
InChIInChI=1S/C15H17BrN2O/c1-3-11(2)18-8-7-14(17-18)10-15(19)12-5-4-6-13(16)9-12/h4-9,11H,3,10H2,1-2H3
InChIKeyOAZRIURUXWOEQX-UHFFFAOYSA-N
XLogP4.04
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-amino-3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 116581979
2-(1-butan-2-ylpyrazol-3-yl)-1-(3-chloro-4-methylphenyl)ethanone
CID 114975624
2-(1-butan-2-ylpyrazol-3-yl)-1-(3-chloro-5-methylphenyl)ethanone
CID 114975578
2-(1-butan-2-ylpyrazol-3-yl)-1-(1-methylpyrazol-4-yl)ethanone
CID 65195239
2-(1-butan-2-ylpyrazol-3-yl)-1-(4-ethoxyphenyl)ethanone
CID 114975551
1-(3-iodophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 114976178
1-(3-bromothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 114975574
1-[4-(2-aminoethyl)phenyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 116577602
2-(1-butan-2-ylpyrazol-3-yl)-1-(2-chloro-6-fluorophenyl)ethanone
CID 114975584
1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one
CID 103453597
1-(2,5-dibromophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 114976211
1-(4-bromo-3-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 114976208

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone?
The IUPAC name of 1-(3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone (CID 64783155) is 1-(3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone.
What is the SMILES notation for 1-(3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone?
The canonical SMILES for 1-(3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone is CCC(C)n1ccc(CC(=O)c2cccc(Br)c2)n1.
What is the InChIKey of 1-(3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone?
The InChIKey is OAZRIURUXWOEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O/c1-3-11(2)18-8-7-14(17-18)10-15(19)12-5-4-6-13(16)9-12/h4-9,11H,3,10H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone?
1-(3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone has a molecular weight of 321.22 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone is sourced from PubChem (CID 64783155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).