CAS RN: 473249-36-4
1H-Pyrazole-4-carboxaldehyde, 1-propyl- (9CI)
- Product code: SSC-154217
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ＞95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞95% | 0 Out of Stock | Shanghai | Inquiry |
473249-36-4 / 1-propylpyrazole-4-carbaldehyde
Basic Information
CAS
473249-36-4
Multi CAS
No
Molecular Formula
C7H10N2O
Molecular Weight
138.170000
Exact Mass
138.079313
InChI
InChI=1S/C7H10N2O/c1-2-3-9-5-7(6-10)4-8-9/h4-6H,2-3H2,1H3
InChIKey
VGOOENCTKLBWEI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
37.91
TPSA
34.89
LogP / Solubility
WLOGP
1.11
MLOGP
0.97
XLogP3
0.5
Consensus LogP
0.86
Log S (ESOL)
-1.57
Class (ESOL)
Soluble
Log S (Ali)
-1.49
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.84
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)
-2.78
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
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