5-chloro-1H-pyrazin-2-one
CAS No.：
Cat. No.: SC24692
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Product Name :5-chloro-1H-pyrazin-2-one
Cat. No.: :SC24692
Purity / Specification :—
CAS No. :89180-45-0
MDL No. :MFCD11109884
Molecular Formula :C4H3ClN2O
LogP :0.10
Molecular Weight :130.53
TPSA :41.5
Category :Building Blocks
HSN Code :—
SMILES Code :Oc1cnc(Cl)cn1
Melting Point :—
InChI Key : :MPQIKXKJHKXJQC-UHFFFAOYSA-N
Boiling Point :No data available
Application Note
AI GeneratedGenerated by AI. Verify before use in regulatory documents.
Lipinski & ADMET Properties
Computational estimateLipinski Rule of 5
iMW ≤ 500 Da✓ 130.5 Da
LogP ≤ 5✓ 0.10
HBD ≤ 5✓ 1
HBA ≤ 10✓ 2
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i54/100
Fragment / low drug-likeness
Predicted LogP
i0.10log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 41.5Ų · Threshold: <60 CNS+ · 60–90 CNS± · >90 CNS−
Requires experimental confirmation.
⚠ These are computational estimates based on Lipinski & Veber physicochemical rules. They are not validated ADMET predictions and must not be used for clinical, regulatory, or safety decisions. For research use only.