Ethyl 3-chlorosulfonyl-5-methyl-1H-pyrazole-4-carboxylate

CAS No.：

Cat. No.: SC24545

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Product Name :Ethyl 3-chlorosulfonyl-5-methyl-1H-pyrazole-4-carboxylate

Cat. No.: :SC24545

Purity / Specification :—

CAS No. :1299471-28-5

MDL No. :MFCD12197220

Molecular Formula :C₇H₉ClN₂O₄S

LogP :1.20

Molecular Weight :252.67

TPSA :97.5

Category :Building Blocks

HSN Code :—

SMILES Code :CCOC(=O)c1c(C)n[nH]c1S(=O)(=O)Cl

Melting Point :—

InChI Key : :YBVUJZKYBUCSOY-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✓ 252.7 Da

LogP ≤ 5✓ 1.20

HBD ≤ 5✓ 1

HBA ≤ 10✓ 5

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

80/100

Good drug-like profile

Predicted LogP

1.20log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS− unlikely

TPSA 97.5Å² · 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.