CAS RN: 956438-63-4
1-BENZYL-3-THIEN-2-YL-1H-PYRAZOLE-4-CARBALDEHYDE
- Product code: SSC-211171
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
956438-63-4 / 1-benzyl-3-thiophen-2-ylpyrazole-4-carbaldehyde
Basic Information
CAS
956438-63-4
Multi CAS
No
Molecular Formula
C15H12N2OS
Molecular Weight
268.300000
Exact Mass
268.067034
InChI
InChI=1S/C15H12N2OS/c18-11-13-10-17(9-12-5-2-1-3-6-12)16-15(13)14-7-4-8-19-14/h1-8,10-11H,9H2
InChIKey
VLKYAOHVKGPROV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
16
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
76.47
TPSA
34.89
LogP / Solubility
WLOGP
3.47
MLOGP
3.06
XLogP3
2.7
Consensus LogP
3.08
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.77
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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