3-[3-(chloromethyl)pyrrolidin-1-yl]-1-(2-methylpropyl)pyrazin-2-one

C13H20ClN3O — CID 55185133

IUPAC3-[3-(chloromethyl)pyrrolidin-1-yl]-1-(2-methylpropyl)pyrazin-2-one
SMILESCC(C)Cn1ccnc(N2CCC(CCl)C2)c1=O
InChIInChI=1S/C13H20ClN3O/c1-10(2)8-17-6-4-15-12(13(17)18)16-5-3-11(7-14)9-16/h4,6,10-11H,3,5,7-9H2,1-2H3
InChIKeyQVPSINAYBUBVTQ-UHFFFAOYSA-N
MW269.78 g/mol
LogP1.96
Rot. Bonds4

About 3-[3-(chloromethyl)pyrrolidin-1-yl]-1-(2-methylpropyl)pyrazin-2-one

3-[3-(chloromethyl)pyrrolidin-1-yl]-1-(2-methylpropyl)pyrazin-2-one (PubChem CID 55185133) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is 3-[3-(chloromethyl)pyrrolidin-1-yl]-1-(2-methylpropyl)pyrazin-2-one.

Molecular Properties

Compound Name3-[3-(chloromethyl)pyrrolidin-1-yl]-1-(2-methylpropyl)pyrazin-2-one
PubChem CID55185133
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name3-[3-(chloromethyl)pyrrolidin-1-yl]-1-(2-methylpropyl)pyrazin-2-one
SMILESCC(C)Cn1ccnc(N2CCC(CCl)C2)c1=O
InChIInChI=1S/C13H20ClN3O/c1-10(2)8-17-6-4-15-12(13(17)18)16-5-3-11(7-14)9-16/h4,6,10-11H,3,5,7-9H2,1-2H3
InChIKeyQVPSINAYBUBVTQ-UHFFFAOYSA-N
XLogP1.96
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[3-(chloromethyl)pyrrolidin-1-yl]-1-(2-methylpropyl)pyrazin-2-one?
The IUPAC name of 3-[3-(chloromethyl)pyrrolidin-1-yl]-1-(2-methylpropyl)pyrazin-2-one (CID 55185133) is 3-[3-(chloromethyl)pyrrolidin-1-yl]-1-(2-methylpropyl)pyrazin-2-one.
What is the SMILES notation for 3-[3-(chloromethyl)pyrrolidin-1-yl]-1-(2-methylpropyl)pyrazin-2-one?
The canonical SMILES for 3-[3-(chloromethyl)pyrrolidin-1-yl]-1-(2-methylpropyl)pyrazin-2-one is CC(C)Cn1ccnc(N2CCC(CCl)C2)c1=O.
What is the InChIKey of 3-[3-(chloromethyl)pyrrolidin-1-yl]-1-(2-methylpropyl)pyrazin-2-one?
The InChIKey is QVPSINAYBUBVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-10(2)8-17-6-4-15-12(13(17)18)16-5-3-11(7-14)9-16/h4,6,10-11H,3,5,7-9H2,1-2H3.
What are the key properties of 3-[3-(chloromethyl)pyrrolidin-1-yl]-1-(2-methylpropyl)pyrazin-2-one?
3-[3-(chloromethyl)pyrrolidin-1-yl]-1-(2-methylpropyl)pyrazin-2-one has a molecular weight of 269.78 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(chloromethyl)pyrrolidin-1-yl]-1-(2-methylpropyl)pyrazin-2-one is sourced from PubChem (CID 55185133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).