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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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).