1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazole

CAS No.：

Cat. No.: SC24793

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Product Name :1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazole

Cat. No.: :SC24793

Purity / Specification :—

CAS No. :1396123-92-4

MDL No. :—

Molecular Formula :C₁₁H₁₆BF₃N₂O₂

LogP :1.74

Molecular Weight :276.07

TPSA :36.3

Category :Building Blocks

HSN Code :—

SMILES Code :Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1C(F)(F)F

Melting Point :—

InChI Key : :QHRFKHQXQWMDRW-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✓ 276.1 Da

LogP ≤ 5✓ 1.74

HBD ≤ 5✓ 0

HBA ≤ 10✓ 6

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

87/100

Excellent drug-like profile

Predicted LogP

1.74log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 36.3Å² · 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.