CAS RN: 956373-98-1
1-BENZYL-3-(4-CHLOROPHENYL)-1H-PYRAZOLE-4-CARBALDEHYDE
- Product code: SSC-211158
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 | Shenzhen | Inquiry |
956373-98-1 / 1-benzyl-3-(4-chlorophenyl)pyrazole-4-carbaldehyde
Basic Information
CAS
956373-98-1
Multi CAS
No
Molecular Formula
C17H13CLN2O
Molecular Weight
296.700000
Exact Mass
296.071641
InChI
InChI=1S/C17H13ClN2O/c18-16-8-6-14(7-9-16)17-15(12-21)11-20(19-17)10-13-4-2-1-3-5-13/h1-9,11-12H,10H2
InChIKey
ZXIUTKHOQURDOG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
17
Fraction Csp3
0.06
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
83.6
TPSA
34.89
LogP / Solubility
WLOGP
4.06
MLOGP
3.59
XLogP3
3.6
Consensus LogP
3.75
Log S (ESOL)
-4.58
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.44
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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