1-tert-butyl-3-(3-chloropyrrolidin-1-yl)pyrazin-2-one

C12H18ClN3O — CID 63390038

IUPAC1-tert-butyl-3-(3-chloropyrrolidin-1-yl)pyrazin-2-one
SMILESCC(C)(C)n1ccnc(N2CCC(Cl)C2)c1=O
InChIInChI=1S/C12H18ClN3O/c1-12(2,3)16-7-5-14-10(11(16)17)15-6-4-9(13)8-15/h5,7,9H,4,6,8H2,1-3H3
InChIKeyPEPYSVDZSCCXLE-UHFFFAOYSA-N
MW255.75 g/mol
LogP1.82
Rot. Bonds1

About 1-tert-butyl-3-(3-chloropyrrolidin-1-yl)pyrazin-2-one

1-tert-butyl-3-(3-chloropyrrolidin-1-yl)pyrazin-2-one (PubChem CID 63390038) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 1-tert-butyl-3-(3-chloropyrrolidin-1-yl)pyrazin-2-one.

Molecular Properties

Compound Name1-tert-butyl-3-(3-chloropyrrolidin-1-yl)pyrazin-2-one
PubChem CID63390038
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name1-tert-butyl-3-(3-chloropyrrolidin-1-yl)pyrazin-2-one
SMILESCC(C)(C)n1ccnc(N2CCC(Cl)C2)c1=O
InChIInChI=1S/C12H18ClN3O/c1-12(2,3)16-7-5-14-10(11(16)17)15-6-4-9(13)8-15/h5,7,9H,4,6,8H2,1-3H3
InChIKeyPEPYSVDZSCCXLE-UHFFFAOYSA-N
XLogP1.82
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-3-(3-chloropyrrolidin-1-yl)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

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(3-chloropyrrolidin-1-yl)pyrazin-2-one?
The IUPAC name of 1-tert-butyl-3-(3-chloropyrrolidin-1-yl)pyrazin-2-one (CID 63390038) is 1-tert-butyl-3-(3-chloropyrrolidin-1-yl)pyrazin-2-one.
What is the SMILES notation for 1-tert-butyl-3-(3-chloropyrrolidin-1-yl)pyrazin-2-one?
The canonical SMILES for 1-tert-butyl-3-(3-chloropyrrolidin-1-yl)pyrazin-2-one is CC(C)(C)n1ccnc(N2CCC(Cl)C2)c1=O.
What is the InChIKey of 1-tert-butyl-3-(3-chloropyrrolidin-1-yl)pyrazin-2-one?
The InChIKey is PEPYSVDZSCCXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-12(2,3)16-7-5-14-10(11(16)17)15-6-4-9(13)8-15/h5,7,9H,4,6,8H2,1-3H3.
What are the key properties of 1-tert-butyl-3-(3-chloropyrrolidin-1-yl)pyrazin-2-one?
1-tert-butyl-3-(3-chloropyrrolidin-1-yl)pyrazin-2-one has a molecular weight of 255.75 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(3-chloropyrrolidin-1-yl)pyrazin-2-one is sourced from PubChem (CID 63390038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).