1-(4-amino-3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone

C15H18BrN3O — CID 116581979

IUPAC1-(4-amino-3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone
SMILESCCC(C)n1ccc(CC(=O)c2ccc(N)c(Br)c2)n1
InChIInChI=1S/C15H18BrN3O/c1-3-10(2)19-7-6-12(18-19)9-15(20)11-4-5-14(17)13(16)8-11/h4-8,10H,3,9,17H2,1-2H3
InChIKeyFMQKUOGJUNNEHD-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.62
Rot. Bonds5

About 1-(4-amino-3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone

1-(4-amino-3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone (PubChem CID 116581979) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is 1-(4-amino-3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-amino-3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone
PubChem CID116581979
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name1-(4-amino-3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone
SMILESCCC(C)n1ccc(CC(=O)c2ccc(N)c(Br)c2)n1
InChIInChI=1S/C15H18BrN3O/c1-3-10(2)19-7-6-12(18-19)9-15(20)11-4-5-14(17)13(16)8-11/h4-8,10H,3,9,17H2,1-2H3
InChIKeyFMQKUOGJUNNEHD-UHFFFAOYSA-N
XLogP3.62
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 64783155
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-4-iodophenyl)ethanone
CID 103214153
1-[4-(2-aminoethyl)phenyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 116577602
1-(4-amino-3-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 116581933
2-(1-butan-2-ylpyrazol-3-yl)-1-(4-ethoxyphenyl)ethanone
CID 114975551
1-(3-bromothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 114975574
1-(4-bromo-3-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 114976208
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-(3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 105105447
1-(4-aminophenyl)-3-(1-butan-2-ylpyrazol-3-yl)propan-2-one
CID 116549421

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone?
The IUPAC name of 1-(4-amino-3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone (CID 116581979) is 1-(4-amino-3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone.
What is the SMILES notation for 1-(4-amino-3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone?
The canonical SMILES for 1-(4-amino-3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone is CCC(C)n1ccc(CC(=O)c2ccc(N)c(Br)c2)n1.
What is the InChIKey of 1-(4-amino-3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone?
The InChIKey is FMQKUOGJUNNEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-3-10(2)19-7-6-12(18-19)9-15(20)11-4-5-14(17)13(16)8-11/h4-8,10H,3,9,17H2,1-2H3.
What are the key properties of 1-(4-amino-3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone?
1-(4-amino-3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone has a molecular weight of 336.23 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-bromophenyl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone is sourced from PubChem (CID 116581979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).