Ethyl 4-bromo-1,3-dimethylpyrazole-5-carboxylate
CAS No.：
Cat. No.: SC23232
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Product Name :Ethyl 4-bromo-1,3-dimethylpyrazole-5-carboxylate
Cat. No.: :SC23232
Purity / Specification :—
CAS No. :5775-89-3
MDL No. :MFCD02253803
Molecular Formula :C8H11BrN2O2
LogP :1.90
Molecular Weight :247.09
TPSA :44.1
Category :Building Blocks
HSN Code :—
SMILES Code :CCOC(=O)c1c(Br)c(C)nn1C
Melting Point :—
InChI Key : :CVIBYCFOGAXTBZ-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✓ 247.1 Da
LogP ≤ 5✓ 1.90
HBD ≤ 5✓ 0
HBA ≤ 10✓ 3
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i86/100
Excellent drug-like profile
Predicted LogP
i1.90log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 44.1Ų · 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.