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

C13H21BrN4O — CID 35334729

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)ethanone
SMILESCCN1CCN(C(=O)Cn2nc(C)c(Br)c2C)CC1
InChIInChI=1S/C13H21BrN4O/c1-4-16-5-7-17(8-6-16)12(19)9-18-11(3)13(14)10(2)15-18/h4-9H2,1-3H3
InChIKeyLWUFHLHBOLUKSW-UHFFFAOYSA-N
MW329.24 g/mol
LogP1.43
Rot. Bonds3

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

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)ethanone (PubChem CID 35334729) has the molecular formula C13H21BrN4O and a molecular weight of 329.24 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)ethanone
PubChem CID35334729
Molecular FormulaC13H21BrN4O
Molecular Weight329.24 g/mol
Exact Mass328.09
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)ethanone
SMILESCCN1CCN(C(=O)Cn2nc(C)c(Br)c2C)CC1
InChIInChI=1S/C13H21BrN4O/c1-4-16-5-7-17(8-6-16)12(19)9-18-11(3)13(14)10(2)15-18/h4-9H2,1-3H3
InChIKeyLWUFHLHBOLUKSW-UHFFFAOYSA-N
XLogP1.43
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)ethanone (CID 35334729) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)ethanone is CCN1CCN(C(=O)Cn2nc(C)c(Br)c2C)CC1.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)ethanone?
The InChIKey is LWUFHLHBOLUKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O/c1-4-16-5-7-17(8-6-16)12(19)9-18-11(3)13(14)10(2)15-18/h4-9H2,1-3H3.
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)ethanone?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)ethanone has a molecular weight of 329.24 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)ethanone is sourced from PubChem (CID 35334729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).