1-[5-bromo-2-(3-methylpyrazol-1-yl)phenyl]ethanone

C12H11BrN2O — CID 82966911

IUPAC1-[5-bromo-2-(3-methylpyrazol-1-yl)phenyl]ethanone
SMILESCC(=O)c1cc(Br)ccc1-n1ccc(C)n1
InChIInChI=1S/C12H11BrN2O/c1-8-5-6-15(14-8)12-4-3-10(13)7-11(12)9(2)16/h3-7H,1-2H3
InChIKeySJMKJENBHNYCGJ-UHFFFAOYSA-N
MW279.14 g/mol
LogP3.15
Rot. Bonds2

About 1-[5-bromo-2-(3-methylpyrazol-1-yl)phenyl]ethanone

1-[5-bromo-2-(3-methylpyrazol-1-yl)phenyl]ethanone (PubChem CID 82966911) has the molecular formula C12H11BrN2O and a molecular weight of 279.14 g/mol. Its IUPAC name is 1-[5-bromo-2-(3-methylpyrazol-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-2-(3-methylpyrazol-1-yl)phenyl]ethanone
PubChem CID82966911
Molecular FormulaC12H11BrN2O
Molecular Weight279.14 g/mol
Exact Mass278.01
IUPAC Name1-[5-bromo-2-(3-methylpyrazol-1-yl)phenyl]ethanone
SMILESCC(=O)c1cc(Br)ccc1-n1ccc(C)n1
InChIInChI=1S/C12H11BrN2O/c1-8-5-6-15(14-8)12-4-3-10(13)7-11(12)9(2)16/h3-7H,1-2H3
InChIKeySJMKJENBHNYCGJ-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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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(3-methylpyrazol-1-yl)phenyl]ethanone?
The IUPAC name of 1-[5-bromo-2-(3-methylpyrazol-1-yl)phenyl]ethanone (CID 82966911) is 1-[5-bromo-2-(3-methylpyrazol-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[5-bromo-2-(3-methylpyrazol-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[5-bromo-2-(3-methylpyrazol-1-yl)phenyl]ethanone is CC(=O)c1cc(Br)ccc1-n1ccc(C)n1.
What is the InChIKey of 1-[5-bromo-2-(3-methylpyrazol-1-yl)phenyl]ethanone?
The InChIKey is SJMKJENBHNYCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O/c1-8-5-6-15(14-8)12-4-3-10(13)7-11(12)9(2)16/h3-7H,1-2H3.
What are the key properties of 1-[5-bromo-2-(3-methylpyrazol-1-yl)phenyl]ethanone?
1-[5-bromo-2-(3-methylpyrazol-1-yl)phenyl]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-[5-bromo-2-(3-methylpyrazol-1-yl)phenyl]ethanone is sourced from PubChem (CID 82966911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).