1-[3-bromo-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]ethanone

C15H17BrN2O — CID 55131104

IUPAC1-[3-bromo-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]ethanone
SMILESCCc1c(C)nn(-c2ccc(C(C)=O)cc2Br)c1C
InChIInChI=1S/C15H17BrN2O/c1-5-13-9(2)17-18(10(13)3)15-7-6-12(11(4)19)8-14(15)16/h6-8H,5H2,1-4H3
InChIKeyLUVOOUQGVQZOEA-UHFFFAOYSA-N
MW321.22 g/mol
LogP4.02
Rot. Bonds3

About 1-[3-bromo-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]ethanone

1-[3-bromo-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]ethanone (PubChem CID 55131104) has the molecular formula C15H17BrN2O and a molecular weight of 321.22 g/mol. Its IUPAC name is 1-[3-bromo-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-bromo-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]ethanone
PubChem CID55131104
Molecular FormulaC15H17BrN2O
Molecular Weight321.22 g/mol
Exact Mass320.05
IUPAC Name1-[3-bromo-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]ethanone
SMILESCCc1c(C)nn(-c2ccc(C(C)=O)cc2Br)c1C
InChIInChI=1S/C15H17BrN2O/c1-5-13-9(2)17-18(10(13)3)15-7-6-12(11(4)19)8-14(15)16/h6-8H,5H2,1-4H3
InChIKeyLUVOOUQGVQZOEA-UHFFFAOYSA-N
XLogP4.02
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-bromo-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]methanamine
CID 82797008
1-[3-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]ethanone
CID 79168257
1-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]ethanone
CID 61237598
1-[2-amino-5-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]ethanone
CID 104613148
5-amino-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzamide
CID 61312649
3-bromo-4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoic acid
CID 82800709
ethyl 5-amino-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate
CID 61311892
5-bromo-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-4-fluoroaniline
CID 66112125
5-chloro-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzaldehyde
CID 114844619
2-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzaldehyde
CID 61238668
1-[2-(bromomethyl)-4-nitrophenyl]-4-ethyl-3,5-dimethylpyrazole
CID 107085900
methyl 2-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 61381058

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]ethanone?
The IUPAC name of 1-[3-bromo-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]ethanone (CID 55131104) is 1-[3-bromo-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[3-bromo-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[3-bromo-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]ethanone is CCc1c(C)nn(-c2ccc(C(C)=O)cc2Br)c1C.
What is the InChIKey of 1-[3-bromo-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]ethanone?
The InChIKey is LUVOOUQGVQZOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O/c1-5-13-9(2)17-18(10(13)3)15-7-6-12(11(4)19)8-14(15)16/h6-8H,5H2,1-4H3.
What are the key properties of 1-[3-bromo-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]ethanone?
1-[3-bromo-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]ethanone has a molecular weight of 321.22 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]ethanone is sourced from PubChem (CID 55131104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).