1-methyl-4-nitropyrazole

CAS No.：

Cat. No.: SC251268

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Product Name :1-methyl-4-nitropyrazole

Cat. No.: :SC251268

Purity / Specification :—

CAS No. :3994-50-1

MDL No. :—

Molecular Formula :C₄H₅N₃O₂

LogP :0.10

Molecular Weight :127.10

TPSA :63.6

Category :Scalable Synthesis

HSN Code :—

SMILES Code :CN1C=C(C=N1)[N+](=O)[O-]

Melting Point :—

InChI Key : :CZVJIVYLYOVBRP-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✓ 127.1 Da

LogP ≤ 5✓ 0.10

HBD ≤ 5✓ 0

HBA ≤ 10✓ 3

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

61/100

Moderate — typical building block

Predicted LogP

0.10log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS± borderline

TPSA 63.6Å² · 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.