2,2-dimethyl-3-pyrazol-1-ylpropanoic acid

CAS No.：

Cat. No.: SC251658

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Product Name :2,2-dimethyl-3-pyrazol-1-ylpropanoic acid

Cat. No.: :SC251658

Purity / Specification :—

CAS No. :1514861-89-2

MDL No. :—

Molecular Formula :C₈H₁₂N₂O₂

LogP :0.60

Molecular Weight :168.20

TPSA :55.1

Category :Drug Discovery

HSN Code :—

SMILES Code :CC(C)(Cn1cccn1)C(=O)O

Melting Point :—

InChI Key : :BASCMEHCBVMWLO-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✓ 168.2 Da

LogP ≤ 5✓ 0.60

HBD ≤ 5✓ 1

HBA ≤ 10✓ 3

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

66/100

Moderate — typical building block

Predicted LogP

0.60log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 55.1Å² · 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.