4-iodo-1,5-dimethylpyrazole

CAS No.：

Cat. No.: SC24708

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Product Name :4-iodo-1,5-dimethylpyrazole

Cat. No.: :SC24708

Purity / Specification :—

CAS No. :6647-96-7

MDL No. :—

Molecular Formula :C₅H₇IN₂

LogP :1.30

Molecular Weight :222.03

TPSA :17.8

Category :CDMO

HSN Code :—

SMILES Code :Cc1c(I)cnn1C

Melting Point :—

InChI Key : :QXAYSWMALOLASK-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✓ 222.0 Da

LogP ≤ 5✓ 1.30

HBD ≤ 5✓ 0

HBA ≤ 10✓ 1

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

68/100

Moderate — typical building block

Predicted LogP

1.30log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 17.8Å² · 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.