3-[4-(1-bromoethyl)piperidin-1-yl]-1H-pyrazin-2-one

C11H16BrN3O — CID 106838734

IUPAC3-[4-(1-bromoethyl)piperidin-1-yl]-1H-pyrazin-2-one
SMILESCC(Br)C1CCN(c2ncc[nH]c2=O)CC1
InChIInChI=1S/C11H16BrN3O/c1-8(12)9-2-6-15(7-3-9)10-11(16)14-5-4-13-10/h4-5,8-9H,2-3,6-7H2,1H3,(H,14,16)
InChIKeyYUUGWQSOHHNJPZ-UHFFFAOYSA-N
MW286.17 g/mol
LogP1.77
Rot. Bonds2

About 3-[4-(1-bromoethyl)piperidin-1-yl]-1H-pyrazin-2-one

3-[4-(1-bromoethyl)piperidin-1-yl]-1H-pyrazin-2-one (PubChem CID 106838734) has the molecular formula C11H16BrN3O and a molecular weight of 286.17 g/mol. Its IUPAC name is 3-[4-(1-bromoethyl)piperidin-1-yl]-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-[4-(1-bromoethyl)piperidin-1-yl]-1H-pyrazin-2-one
PubChem CID106838734
Molecular FormulaC11H16BrN3O
Molecular Weight286.17 g/mol
Exact Mass285.05
IUPAC Name3-[4-(1-bromoethyl)piperidin-1-yl]-1H-pyrazin-2-one
SMILESCC(Br)C1CCN(c2ncc[nH]c2=O)CC1
InChIInChI=1S/C11H16BrN3O/c1-8(12)9-2-6-15(7-3-9)10-11(16)14-5-4-13-10/h4-5,8-9H,2-3,6-7H2,1H3,(H,14,16)
InChIKeyYUUGWQSOHHNJPZ-UHFFFAOYSA-N
XLogP1.77
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-[4-(1-bromoethyl)piperidin-1-yl]-1H-pyrazin-2-one with MolForge

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

Launch Full Analysis

Related Compounds

3-(4-methylpiperidin-1-yl)-1H-pyrazin-2-one
CID 115650167
3-(4-ethoxypiperidin-1-yl)-1H-pyrazin-2-one
CID 115657150
3-(4-methylazepan-1-yl)-1H-pyrazin-2-one
CID 115650237
ethyl 1-(2-oxo-1H-pyrazin-3-yl)piperidine-4-carboxylate
CID 115650147
3-[(3S)-3-aminopyrrolidin-1-yl]-1H-pyrazin-2-one
CID 129394339
3-(4-benzylpiperidin-1-yl)-1H-pyrazin-2-one
CID 115650144
3-[4-(1-bromoethyl)piperidin-1-yl]-1-propylpyrazin-2-one
CID 106838619
3-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrazin-2-one
CID 115684957
3-(7-azabicyclo[2.2.1]heptan-7-yl)-1H-pyrazin-2-one
CID 126856968
3-[4-[(2-methoxyethylamino)methyl]piperidin-1-yl]-1H-pyrazin-2-one
CID 114571263
2-[1-(2-oxo-1H-pyrazin-3-yl)piperidin-4-yl]oxyacetic acid
CID 114570494
3-[4-[(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]-1H-pyrazin-2-one
CID 126887844

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-bromoethyl)piperidin-1-yl]-1H-pyrazin-2-one?
The IUPAC name of 3-[4-(1-bromoethyl)piperidin-1-yl]-1H-pyrazin-2-one (CID 106838734) is 3-[4-(1-bromoethyl)piperidin-1-yl]-1H-pyrazin-2-one.
What is the SMILES notation for 3-[4-(1-bromoethyl)piperidin-1-yl]-1H-pyrazin-2-one?
The canonical SMILES for 3-[4-(1-bromoethyl)piperidin-1-yl]-1H-pyrazin-2-one is CC(Br)C1CCN(c2ncc[nH]c2=O)CC1.
What is the InChIKey of 3-[4-(1-bromoethyl)piperidin-1-yl]-1H-pyrazin-2-one?
The InChIKey is YUUGWQSOHHNJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O/c1-8(12)9-2-6-15(7-3-9)10-11(16)14-5-4-13-10/h4-5,8-9H,2-3,6-7H2,1H3,(H,14,16).
What are the key properties of 3-[4-(1-bromoethyl)piperidin-1-yl]-1H-pyrazin-2-one?
3-[4-(1-bromoethyl)piperidin-1-yl]-1H-pyrazin-2-one has a molecular weight of 286.17 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-bromoethyl)piperidin-1-yl]-1H-pyrazin-2-one is sourced from PubChem (CID 106838734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).