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

C14H13Br2FN2O — CID 114977949

IUPAC2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2-bromo-3-fluorophenyl)ethanone
SMILESCCc1nn(C)c(CC(=O)c2cccc(F)c2Br)c1Br
InChIInChI=1S/C14H13Br2FN2O/c1-3-10-14(16)11(19(2)18-10)7-12(20)8-5-4-6-9(17)13(8)15/h4-6H,3,7H2,1-2H3
InChIKeyRETVXSBXCWIRDF-UHFFFAOYSA-N
MW404.08 g/mol
LogP4.07
Rot. Bonds4

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

2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2-bromo-3-fluorophenyl)ethanone (PubChem CID 114977949) has the molecular formula C14H13Br2FN2O and a molecular weight of 404.08 g/mol. Its IUPAC name is 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2-bromo-3-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2-bromo-3-fluorophenyl)ethanone
PubChem CID114977949
Molecular FormulaC14H13Br2FN2O
Molecular Weight404.08 g/mol
Exact Mass401.94
IUPAC Name2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2-bromo-3-fluorophenyl)ethanone
SMILESCCc1nn(C)c(CC(=O)c2cccc(F)c2Br)c1Br
InChIInChI=1S/C14H13Br2FN2O/c1-3-10-14(16)11(19(2)18-10)7-12(20)8-5-4-6-9(17)13(8)15/h4-6H,3,7H2,1-2H3
InChIKeyRETVXSBXCWIRDF-UHFFFAOYSA-N
XLogP4.07
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.08
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(5-bromo-2-fluorophenyl)ethanone
CID 114894290
1-(3-bromo-2-chlorophenyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 114978090
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-3-fluorophenyl)ethanone
CID 114978073
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(2,3-difluorophenyl)ethanone
CID 114980424
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1,3-dimethylpyrazol-4-yl)ethanone
CID 102802797
1-(2-bromo-3,4-difluorophenyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 107538202
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3,5-dibromophenyl)ethanone
CID 107976985
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-bromo-3-methylphenyl)ethanone
CID 107984540
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(4-bromo-2-methoxyphenyl)ethanone
CID 114978086
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-(2-fluorophenyl)-2-methylpropan-2-amine
CID 114833608

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2-bromo-3-fluorophenyl)ethanone?
The IUPAC name of 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2-bromo-3-fluorophenyl)ethanone (CID 114977949) is 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2-bromo-3-fluorophenyl)ethanone.
What is the SMILES notation for 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2-bromo-3-fluorophenyl)ethanone?
The canonical SMILES for 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2-bromo-3-fluorophenyl)ethanone is CCc1nn(C)c(CC(=O)c2cccc(F)c2Br)c1Br.
What is the InChIKey of 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2-bromo-3-fluorophenyl)ethanone?
The InChIKey is RETVXSBXCWIRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2FN2O/c1-3-10-14(16)11(19(2)18-10)7-12(20)8-5-4-6-9(17)13(8)15/h4-6H,3,7H2,1-2H3.
What are the key properties of 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2-bromo-3-fluorophenyl)ethanone?
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2-bromo-3-fluorophenyl)ethanone has a molecular weight of 404.08 g/mol, XLogP of 4.07, 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-(2-bromo-3-fluorophenyl)ethanone is sourced from PubChem (CID 114977949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).