1-methylpyrazole-4-carbaldehyde
CAS No.：
Cat. No.: SC251002
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Product Name :1-methylpyrazole-4-carbaldehyde
Cat. No.: :SC251002
Purity / Specification :—
CAS No. :25016-11-9
MDL No. :MFCD00460465
Molecular Formula :C5H6N2O
LogP :-0.30
Molecular Weight :110.12
TPSA :34.9
Category :Scalable Synthesis
HSN Code :—
SMILES Code :Cn1cc(C=O)cn1
Melting Point :—
InChI Key : :MYFZXSOYJVWTBL-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✓ 110.1 Da
LogP ≤ 5✓ -0.30
HBD ≤ 5✓ 0
HBA ≤ 10✓ 2
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i49/100
Fragment / low drug-likeness
Predicted LogP
i-0.30log units
Hydrophilic
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.