CAS RN: 1296225-28-9
3-(1H-pyrazol-4-yl)propanenitrile
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250821 | 50mg / 100mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1296225-28-9
- Purity/Analytical Methods: >99.0%
1296225-28-9 / 3-(1H-pyrazol-4-yl)propanenitrile
Basic Information
CAS
1296225-28-9
Multi CAS
No
Molecular Formula
C6H7N3
Molecular Weight
121.140000
Exact Mass
121.063997
SMILES
C1=C(C=NN1)CCC#N
InChI
InChI=1S/C6H7N3/c7-3-1-2-6-4-8-9-5-6/h4-5H,1-2H2,(H,8,9)
InChIKey
YSOLKHYBNNQOSQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
32.52
TPSA
52.47
LogP / Solubility
WLOGP
0.87
MLOGP
0.75
XLogP3
0.5
Consensus LogP
0.71
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-1.18
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.41
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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