2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3,5-dibromophenyl)ethanone

C14H13Br3N2O — CID 107976985

IUPAC2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3,5-dibromophenyl)ethanone
SMILESCCc1nn(C)c(CC(=O)c2cc(Br)cc(Br)c2)c1Br
InChIInChI=1S/C14H13Br3N2O/c1-3-11-14(17)12(19(2)18-11)7-13(20)8-4-9(15)6-10(16)5-8/h4-6H,3,7H2,1-2H3
InChIKeyAWMIHNHTZFVLEB-UHFFFAOYSA-N
MW464.98 g/mol
LogP4.70
Rot. Bonds4

About 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3,5-dibromophenyl)ethanone

2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3,5-dibromophenyl)ethanone (PubChem CID 107976985) has the molecular formula C14H13Br3N2O and a molecular weight of 464.98 g/mol. Its IUPAC name is 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3,5-dibromophenyl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3,5-dibromophenyl)ethanone
PubChem CID107976985
Molecular FormulaC14H13Br3N2O
Molecular Weight464.98 g/mol
Exact Mass461.86
IUPAC Name2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3,5-dibromophenyl)ethanone
SMILESCCc1nn(C)c(CC(=O)c2cc(Br)cc(Br)c2)c1Br
InChIInChI=1S/C14H13Br3N2O/c1-3-11-14(17)12(19(2)18-11)7-13(20)8-4-9(15)6-10(16)5-8/h4-6H,3,7H2,1-2H3
InChIKeyAWMIHNHTZFVLEB-UHFFFAOYSA-N
XLogP4.70
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.98
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-amino-3,5-dichlorophenyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116609952
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(4-bromo-3-fluorophenyl)ethanone
CID 114978073
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(5-bromo-2-fluorophenyl)ethanone
CID 114894290
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1,3-dimethylpyrazol-4-yl)ethanone
CID 102802797
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dichlorophenyl)ethanone
CID 114977887
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(4-bromo-2-methoxyphenyl)ethanone
CID 114978086
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2-bromo-3-fluorophenyl)ethanone
CID 114977949
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-hydroxybutan-2-one
CID 103451555
1-(3-bromo-2-chlorophenyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 114978090
1-(5-amino-2-pyridinyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116605319
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3,3-dimethylpentan-2-one
CID 114978046
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047382

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3,5-dibromophenyl)ethanone?
The IUPAC name of 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3,5-dibromophenyl)ethanone (CID 107976985) is 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3,5-dibromophenyl)ethanone.
What is the SMILES notation for 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3,5-dibromophenyl)ethanone?
The canonical SMILES for 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3,5-dibromophenyl)ethanone is CCc1nn(C)c(CC(=O)c2cc(Br)cc(Br)c2)c1Br.
What is the InChIKey of 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3,5-dibromophenyl)ethanone?
The InChIKey is AWMIHNHTZFVLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br3N2O/c1-3-11-14(17)12(19(2)18-11)7-13(20)8-4-9(15)6-10(16)5-8/h4-6H,3,7H2,1-2H3.
What are the key properties of 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3,5-dibromophenyl)ethanone?
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3,5-dibromophenyl)ethanone has a molecular weight of 464.98 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3,5-dibromophenyl)ethanone is sourced from PubChem (CID 107976985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).