3,5-dimethyl-4-(4-nitrophenyl)-1H-pyrazole

CAS No.：

Cat. No.: SC261797

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Product Name :3,5-dimethyl-4-(4-nitrophenyl)-1H-pyrazole

Cat. No.: :SC261797

Purity / Specification :—

CAS No. :42418-61-1

MDL No. :—

Molecular Formula :C₁₁H₁₁N₃O₂

LogP :2.50

Molecular Weight :217.23

TPSA :74.5

Category :Drug Discovery

HSN Code :—

SMILES Code :Cc1n[nH]c(C)c1-c1ccc([N+](=O)[O-])cc1

Melting Point :—

InChI Key : :SQEDUFIDRZYUSD-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✓ 217.2 Da

LogP ≤ 5✓ 2.50

HBD ≤ 5✓ 1

HBA ≤ 10✓ 3

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

84/100

Good drug-like profile

Predicted LogP

2.50log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS± borderline

TPSA 74.5Å² · 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.