6-chloro-1H-pyrazolo[3,4-b]pyrazine
CAS No.：
Cat. No.: SC25871
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Product Name :6-chloro-1H-pyrazolo[3,4-b]pyrazine
Cat. No.: :SC25871
Purity / Specification :—
CAS No. :1260664-81-0
MDL No. :MFCD1825016
Molecular Formula :C5H3ClN4
LogP :0.80
Molecular Weight :154.56
TPSA :54.5
Category :Building Blocks
HSN Code :—
SMILES Code :C1=C(N=C2C(=N1)C=NN2)Cl
Melting Point :—
InChI Key : :PGTUKZWBYWVLHW-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✓ 154.6 Da
LogP ≤ 5✓ 0.80
HBD ≤ 5✓ 1
HBA ≤ 10✓ 3
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i66/100
Moderate — typical building block
Predicted LogP
i0.80log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 54.5Ų · 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.