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

C12H19BrN4O — CID 35334725

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1nn(CC(=O)N2CCN(C)CC2)c(C)c1Br
InChIInChI=1S/C12H19BrN4O/c1-9-12(13)10(2)17(14-9)8-11(18)16-6-4-15(3)5-7-16/h4-8H2,1-3H3
InChIKeyKHMOKCIJECJAHL-UHFFFAOYSA-N
MW315.22 g/mol
LogP1.04
Rot. Bonds2

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

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 35334725) has the molecular formula C12H19BrN4O and a molecular weight of 315.22 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID35334725
Molecular FormulaC12H19BrN4O
Molecular Weight315.22 g/mol
Exact Mass314.07
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1nn(CC(=O)N2CCN(C)CC2)c(C)c1Br
InChIInChI=1S/C12H19BrN4O/c1-9-12(13)10(2)17(14-9)8-11(18)16-6-4-15(3)5-7-16/h4-8H2,1-3H3
InChIKeyKHMOKCIJECJAHL-UHFFFAOYSA-N
XLogP1.04
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.22
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone (CID 35334725) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone is Cc1nn(CC(=O)N2CCN(C)CC2)c(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is KHMOKCIJECJAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O/c1-9-12(13)10(2)17(14-9)8-11(18)16-6-4-15(3)5-7-16/h4-8H2,1-3H3.
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 315.22 g/mol, XLogP of 1.04, 2 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-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 35334725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).