3-[4-(2-chloroethyl)piperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one

C14H23ClN4O — CID 63392127

IUPAC3-[4-(2-chloroethyl)piperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one
SMILESCC(C)Cn1ccnc(N2CCN(CCCl)CC2)c1=O
InChIInChI=1S/C14H23ClN4O/c1-12(2)11-19-6-4-16-13(14(19)20)18-9-7-17(5-3-15)8-10-18/h4,6,12H,3,5,7-11H2,1-2H3
InChIKeyVGHYZVOFTLVJPF-UHFFFAOYSA-N
MW298.82 g/mol
LogP1.26
Rot. Bonds5

About 3-[4-(2-chloroethyl)piperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one

3-[4-(2-chloroethyl)piperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one (PubChem CID 63392127) has the molecular formula C14H23ClN4O and a molecular weight of 298.82 g/mol. Its IUPAC name is 3-[4-(2-chloroethyl)piperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one.

Molecular Properties

Compound Name3-[4-(2-chloroethyl)piperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one
PubChem CID63392127
Molecular FormulaC14H23ClN4O
Molecular Weight298.82 g/mol
Exact Mass298.16
IUPAC Name3-[4-(2-chloroethyl)piperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one
SMILESCC(C)Cn1ccnc(N2CCN(CCCl)CC2)c1=O
InChIInChI=1S/C14H23ClN4O/c1-12(2)11-19-6-4-16-13(14(19)20)18-9-7-17(5-3-15)8-10-18/h4,6,12H,3,5,7-11H2,1-2H3
InChIKeyVGHYZVOFTLVJPF-UHFFFAOYSA-N
XLogP1.26
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.82
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-3-[4-(2-chloroethyl)piperazin-1-yl]pyrazin-2-one
CID 63392177
3-[3-(chloromethyl)piperidin-1-yl]-1-(2-methylpropyl)pyrazin-2-one
CID 55184247
3-[4-(2-methylphenyl)piperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one
CID 133424216
3-(4-hydroxy-4-methylazepan-1-yl)-1-(2-methylpropyl)pyrazin-2-one
CID 107407490
3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one
CID 133424207
3-[4-(2-hydroxyethoxy)piperidin-1-yl]-1-(2-methylpropyl)pyrazin-2-one
CID 82685587
N-(2,3-dimethylphenyl)-2-[4-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]piperazin-1-yl]acetamide
CID 133424314
1-(2-methylpropyl)-3-pyrazol-1-ylpyrazin-2-one
CID 63810541
3-(2-ethylimidazol-1-yl)-1-(2-methylpropyl)pyrazin-2-one
CID 55238081
3-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-1-ethylpyrazin-2-one
CID 55219868
4-methyl-1-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]pyrrolidine-3-carboxylic acid
CID 63721569
3-[3-(1-aminoethyl)piperidin-1-yl]-1-(2-methylpropyl)pyrazin-2-one
CID 63853331

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chloroethyl)piperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one?
The IUPAC name of 3-[4-(2-chloroethyl)piperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one (CID 63392127) is 3-[4-(2-chloroethyl)piperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one.
What is the SMILES notation for 3-[4-(2-chloroethyl)piperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one?
The canonical SMILES for 3-[4-(2-chloroethyl)piperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one is CC(C)Cn1ccnc(N2CCN(CCCl)CC2)c1=O.
What is the InChIKey of 3-[4-(2-chloroethyl)piperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one?
The InChIKey is VGHYZVOFTLVJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN4O/c1-12(2)11-19-6-4-16-13(14(19)20)18-9-7-17(5-3-15)8-10-18/h4,6,12H,3,5,7-11H2,1-2H3.
What are the key properties of 3-[4-(2-chloroethyl)piperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one?
3-[4-(2-chloroethyl)piperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one has a molecular weight of 298.82 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chloroethyl)piperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one is sourced from PubChem (CID 63392127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).