2-(1-methylpyrazol-4-yl)acetonitrile
CAS No.：
Cat. No.: SC24719
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Product Name :2-(1-methylpyrazol-4-yl)acetonitrile
Cat. No.: :SC24719
Purity / Specification :—
CAS No. :754159-15-4
MDL No. :—
Molecular Formula :C6H7N3
LogP :-0.10
Molecular Weight :121.14
TPSA :41.6
Category :Building Blocks
HSN Code :—
SMILES Code :Cn1cc(CC#N)cn1
Melting Point :—
InChI Key : :OZAQPNNARZFABP-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✓ 121.1 Da
LogP ≤ 5✓ -0.10
HBD ≤ 5✓ 0
HBA ≤ 10✓ 2
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i53/100
Fragment / low drug-likeness
Predicted LogP
i-0.10log units
Hydrophilic
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 41.6Ų · 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.