Methyl 3-(4-nitropyrazol-1-yl)propanoate
CAS No.：
Cat. No.: SC251232
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Product Name :Methyl 3-(4-nitropyrazol-1-yl)propanoate
Cat. No.: :SC251232
Purity / Specification :—
CAS No. :494747-22-7
MDL No. :—
Molecular Formula :C7H9N3O4
LogP :-0.20
Molecular Weight :199.17
TPSA :89.9
Category :CRO / Contract Research
HSN Code :—
SMILES Code :COC(=O)CCN1C=C(C=N1)[N+](=O)[O-]
Melting Point :—
InChI Key : :VLENHGGZYGPCJH-UHFFFAOYSA-N
Boiling Point :No data available
Application Note
AI GeneratedGenerated by AI. Verify before use in regulatory documents.
Lipinski & ADMET Properties
Computational estimateLipinski Rule of 5
iMW ≤ 500 Da✓ 199.2 Da
LogP ≤ 5✓ -0.20
HBD ≤ 5✓ 0
HBA ≤ 10✓ 5
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i64/100
Moderate — typical building block
Predicted LogP
i-0.20log units
Hydrophilic
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS± borderline
TPSA 89.9Ų · 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.