2-[[3,5-dimethyl-4-(4-nitrophenyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane

CAS No.：

Cat. No.: SC261815

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Product Name :2-[[3,5-dimethyl-4-(4-nitrophenyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane

Cat. No.: :SC261815

Purity / Specification :—

CAS No. :2488667-97-4

MDL No. :—

Molecular Formula :C₁₇H₂₅N₃O₃Si

LogP :4.39

Molecular Weight :347.49

TPSA :72.9

Category :Drug Discovery

HSN Code :—

SMILES Code :Cc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc([N+](=O)[O-])cc1

Melting Point :—

InChI Key : :SXNUSKFXJOEOHK-UHFFFAOYSA-N

Boiling Point :No data available

Application Note

AI Generated

Generated by AI. Verify before use in regulatory documents.

Lipinski & ADMET Properties

Computational estimate

Lipinski Rule of 5

✓ PASS

MW ≤ 500 Da✓ 347.5 Da

LogP ≤ 5✓ 4.39

HBD ≤ 5✓ 0

HBA ≤ 10✓ 4

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

79/100

Good drug-like profile

Predicted LogP

4.39log units

Lipophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS± borderline

TPSA 72.9Å² · 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.