3-amino-1-methylpyrazole-4-carbonitrile

CAS No.：

Cat. No.: SC25969

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Product Name :3-amino-1-methylpyrazole-4-carbonitrile

Cat. No.: :SC25969

Purity / Specification :—

CAS No. :21230-50-2

MDL No. :MFCD11040163

Molecular Formula :C₅H₆N₄

LogP :0.20

Molecular Weight :122.13

TPSA :67.6

Category :Building Blocks

HSN Code :—

SMILES Code :CN1C=C(C(=N1)N)C#N

Melting Point :—

InChI Key : :FBQOIRKIQMQJNS-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✓ 122.1 Da

LogP ≤ 5✓ 0.20

HBD ≤ 5✓ 1

HBA ≤ 10✓ 3

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

60/100

Moderate — typical building block

Predicted LogP

0.20log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS± borderline

TPSA 67.6Å² · 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.