1-methyl-5-(trifluoromethyl)pyrazole-4-carbaldehyde
CAS No.：
Cat. No.: SC24794
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Product Name :1-methyl-5-(trifluoromethyl)pyrazole-4-carbaldehyde
Cat. No.: :SC24794
Purity / Specification :—
CAS No. :497833-04-2
MDL No. :—
Molecular Formula :C6H5F3N2O
LogP :0.60
Molecular Weight :178.11
TPSA :34.9
Category :Building Blocks
HSN Code :—
SMILES Code :Cn1ncc(C=O)c1C(F)(F)F
Melting Point :—
InChI Key : :UPFJYPJGFYQTRE-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✓ 178.1 Da
LogP ≤ 5✓ 0.60
HBD ≤ 5✓ 0
HBA ≤ 10✓ 5
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i64/100
Moderate — typical building block
Predicted LogP
i0.60log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 34.9Ų · 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.