2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(3,4-difluorophenyl)ethanone

C13H11BrF2N2O — CID 55038612

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(3,4-difluorophenyl)ethanone
SMILESCc1nn(CC(=O)c2ccc(F)c(F)c2)c(C)c1Br
InChIInChI=1S/C13H11BrF2N2O/c1-7-13(14)8(2)18(17-7)6-12(19)9-3-4-10(15)11(16)5-9/h3-5H,6H2,1-2H3
InChIKeyMPSQLFFCHZNMSU-UHFFFAOYSA-N
MW329.14 g/mol
LogP3.42
Rot. Bonds3

About 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(3,4-difluorophenyl)ethanone

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(3,4-difluorophenyl)ethanone (PubChem CID 55038612) has the molecular formula C13H11BrF2N2O and a molecular weight of 329.14 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(3,4-difluorophenyl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(3,4-difluorophenyl)ethanone
PubChem CID55038612
Molecular FormulaC13H11BrF2N2O
Molecular Weight329.14 g/mol
Exact Mass328.00
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(3,4-difluorophenyl)ethanone
SMILESCc1nn(CC(=O)c2ccc(F)c(F)c2)c(C)c1Br
InChIInChI=1S/C13H11BrF2N2O/c1-7-13(14)8(2)18(17-7)6-12(19)9-3-4-10(15)11(16)5-9/h3-5H,6H2,1-2H3
InChIKeyMPSQLFFCHZNMSU-UHFFFAOYSA-N
XLogP3.42
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.14
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(3,4-difluorophenyl)ethanone?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(3,4-difluorophenyl)ethanone (CID 55038612) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(3,4-difluorophenyl)ethanone.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(3,4-difluorophenyl)ethanone?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(3,4-difluorophenyl)ethanone is Cc1nn(CC(=O)c2ccc(F)c(F)c2)c(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(3,4-difluorophenyl)ethanone?
The InChIKey is MPSQLFFCHZNMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2N2O/c1-7-13(14)8(2)18(17-7)6-12(19)9-3-4-10(15)11(16)5-9/h3-5H,6H2,1-2H3.
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(3,4-difluorophenyl)ethanone?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(3,4-difluorophenyl)ethanone has a molecular weight of 329.14 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(3,4-difluorophenyl)ethanone is sourced from PubChem (CID 55038612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).