3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylpiperazin-1-yl)propan-1-one

C13H21BrN4O — CID 23917751

IUPAC3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCc1nn(CCC(=O)N2CCN(C)CC2)c(C)c1Br
InChIInChI=1S/C13H21BrN4O/c1-10-13(14)11(2)18(15-10)5-4-12(19)17-8-6-16(3)7-9-17/h4-9H2,1-3H3
InChIKeySIMJTCOGDAHYCP-UHFFFAOYSA-N
MW329.24 g/mol
LogP1.43
Rot. Bonds3

About 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylpiperazin-1-yl)propan-1-one

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 23917751) has the molecular formula C13H21BrN4O and a molecular weight of 329.24 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID23917751
Molecular FormulaC13H21BrN4O
Molecular Weight329.24 g/mol
Exact Mass328.09
IUPAC Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCc1nn(CCC(=O)N2CCN(C)CC2)c(C)c1Br
InChIInChI=1S/C13H21BrN4O/c1-10-13(14)11(2)18(15-10)5-4-12(19)17-8-6-16(3)7-9-17/h4-9H2,1-3H3
InChIKeySIMJTCOGDAHYCP-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 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylpiperazin-1-yl)propan-1-one 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 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylpiperazin-1-yl)propan-1-one (CID 23917751) is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylpiperazin-1-yl)propan-1-one is Cc1nn(CCC(=O)N2CCN(C)CC2)c(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is SIMJTCOGDAHYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O/c1-10-13(14)11(2)18(15-10)5-4-12(19)17-8-6-16(3)7-9-17/h4-9H2,1-3H3.
What are the key properties of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylpiperazin-1-yl)propan-1-one?
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylpiperazin-1-yl)propan-1-one 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 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 23917751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).