1-[2-(4-bromophenyl)-5-methylpyrazol-3-yl]ethanone

C12H11BrN2O — CID 82376203

IUPAC1-[2-(4-bromophenyl)-5-methylpyrazol-3-yl]ethanone
SMILESCC(=O)c1cc(C)nn1-c1ccc(Br)cc1
InChIInChI=1S/C12H11BrN2O/c1-8-7-12(9(2)16)15(14-8)11-5-3-10(13)4-6-11/h3-7H,1-2H3
InChIKeyRSRLGSXBSMTKSR-UHFFFAOYSA-N
MW279.14 g/mol
LogP3.15
Rot. Bonds2

About 1-[2-(4-bromophenyl)-5-methylpyrazol-3-yl]ethanone

1-[2-(4-bromophenyl)-5-methylpyrazol-3-yl]ethanone (PubChem CID 82376203) has the molecular formula C12H11BrN2O and a molecular weight of 279.14 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)-5-methylpyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)-5-methylpyrazol-3-yl]ethanone
PubChem CID82376203
Molecular FormulaC12H11BrN2O
Molecular Weight279.14 g/mol
Exact Mass278.01
IUPAC Name1-[2-(4-bromophenyl)-5-methylpyrazol-3-yl]ethanone
SMILESCC(=O)c1cc(C)nn1-c1ccc(Br)cc1
InChIInChI=1S/C12H11BrN2O/c1-8-7-12(9(2)16)15(14-8)11-5-3-10(13)4-6-11/h3-7H,1-2H3
InChIKeyRSRLGSXBSMTKSR-UHFFFAOYSA-N
XLogP3.15
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.14
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenyl)-5-methylpyrazole-3-carboxylic acid
CID 2769597
1-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]ethanone
CID 121001716
1-(4-bromophenyl)-5-isocyanato-3-methylpyrazole
CID 82093778
N-(4-bromophenyl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 4862154
1-[1-(4-fluorophenyl)-3-methylsulfanylpyrazol-5-yl]ethanone
CID 90337842
[5-methyl-2-(4-methylphenyl)pyrazol-3-yl] acetate
CID 7465311
1-[1-(4-bromophenyl)pyrrol-2-yl]ethanone
CID 11129157
4-bromo-2-(3,5-dimethylpyrazol-1-yl)benzamide
CID 114907640
ethyl 3-(4-bromophenyl)triazole-4-carboxylate
CID 71266147
N-tert-butyl-5-methyl-2-phenylpyrazole-3-carboxamide
CID 110685975
methyl 3-[4-(4-bromophenoxy)phenyl]-1-(4-fluorophenyl)pyrazole-5-carboxylate
CID 131954973
methyl 3-(4-bromophenyl)-3-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]propanoate
CID 55439744

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)-5-methylpyrazol-3-yl]ethanone?
The IUPAC name of 1-[2-(4-bromophenyl)-5-methylpyrazol-3-yl]ethanone (CID 82376203) is 1-[2-(4-bromophenyl)-5-methylpyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[2-(4-bromophenyl)-5-methylpyrazol-3-yl]ethanone?
The canonical SMILES for 1-[2-(4-bromophenyl)-5-methylpyrazol-3-yl]ethanone is CC(=O)c1cc(C)nn1-c1ccc(Br)cc1.
What is the InChIKey of 1-[2-(4-bromophenyl)-5-methylpyrazol-3-yl]ethanone?
The InChIKey is RSRLGSXBSMTKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O/c1-8-7-12(9(2)16)15(14-8)11-5-3-10(13)4-6-11/h3-7H,1-2H3.
What are the key properties of 1-[2-(4-bromophenyl)-5-methylpyrazol-3-yl]ethanone?
1-[2-(4-bromophenyl)-5-methylpyrazol-3-yl]ethanone has a molecular weight of 279.14 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)-5-methylpyrazol-3-yl]ethanone is sourced from PubChem (CID 82376203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).