CAS RN: 154926-98-4
1H-Pyrazole-4-carboxaldehyde, 3-ethyl- (9CI)
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.20250328 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS154926-98-4
- Purity/Analytical Methods: >99.0%
154926-98-4 / 5-ethyl-1H-pyrazole-4-carbaldehyde
Basic Information
CAS
154926-98-4
Multi CAS
No
Molecular Formula
C6H8N2O
Molecular Weight
124.140000
Exact Mass
124.063663
SMILES
CCC1=C(C=NN1)C=O
InChI
InChI=1S/C6H8N2O/c1-2-6-5(4-9)3-7-8-6/h3-4H,2H2,1H3,(H,7,8)
InChIKey
BRWYDRSSDKRKBX-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
33.35
TPSA
45.75
LogP / Solubility
WLOGP
0.78
MLOGP
0.68
XLogP3
0.5
Consensus LogP
0.65
Log S (ESOL)
-1.38
Class (ESOL)
Soluble
Log S (Ali)
-1.14
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.36
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)
-2.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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