N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-4-fluoro-2-[(1S)-1-hydroxyethyl]-N-methylbenzamide

CAS No.：

Cat. No.: SC251309

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Product Name :N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-4-fluoro-2-[(1S)-1-hydroxyethyl]-N-methylbenzamide

Cat. No.: :SC251309

Purity / Specification :—

CAS No. :2309329-83-5

MDL No. :—

Molecular Formula :C₁₆H₁₇FN₄O₂

LogP :0.90

Molecular Weight :316.34

TPSA :82.2

Category :CRO / Contract Research

HSN Code :—

SMILES Code :C[C@@H](C1=C(C=CC(=C1)F)C(=O)N(C)CC2=NN(C(=C2)C#N)C)O

Melting Point :—

InChI Key : :CFOPTFGQJZILDG-JTQLQIEISA-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✓ 316.3 Da

LogP ≤ 5✓ 0.90

HBD ≤ 5✓ 1

HBA ≤ 10✓ 5

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

89/100

Excellent drug-like profile

Predicted LogP

0.90log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS± borderline

TPSA 82.2Å² · 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.