4-bromo-1,3-dimethylpyrazole
CAS No.：
Cat. No.: SC23284
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Product Name :4-bromo-1,3-dimethylpyrazole
Cat. No.: :SC23284
Purity / Specification :—
CAS No. :5775-82-6
MDL No. :MFCD0098548
Molecular Formula :C5H7BrN2
LogP :1.30
Molecular Weight :175.03
TPSA :17.8
Category :Building Blocks
HSN Code :—
SMILES Code :Cc1c(Br)cnn1C
Melting Point :—
InChI Key : :YWTIJBYUQXQACR-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✓ 175.0 Da
LogP ≤ 5✓ 1.30
HBD ≤ 5✓ 0
HBA ≤ 10✓ 1
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i60/100
Moderate — typical building block
Predicted LogP
i1.30log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 17.8Ų · 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.