5-bromo-1-methylpyrazole-3-carbaldehyde
CAS No.：
Cat. No.: SC261733
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Product Name :5-bromo-1-methylpyrazole-3-carbaldehyde
Cat. No.: :SC261733
Purity / Specification :—
CAS No. :1478934-81-4
MDL No. :—
Molecular Formula :C5H5BrN2O
LogP :1.10
Molecular Weight :189.01
TPSA :34.9
Category :CRO / Contract Research
HSN Code :—
SMILES Code :Cn1nc(C=O)cc1Br
Melting Point :—
InChI Key : :LOGNIFIUNHNHNT-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✓ 189.0 Da
LogP ≤ 5✓ 1.10
HBD ≤ 5✓ 0
HBA ≤ 10✓ 2
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i68/100
Moderate — typical building block
Predicted LogP
i1.10log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 34.9Ų · 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.