CAS RN: 2095516-87-1
ethyl 1-benzyl-5-chloro-4-formyl-1H-pyrazole-3-carboxylate
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260228 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: SSC-099368
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 |
2095516-87-1 / ethyl 1-benzyl-5-chloro-4-formylpyrazole-3-carboxylate
Basic Information
CAS
2095516-87-1
Multi CAS
No
Molecular Formula
C14H13ClN2O3
Molecular Weight
292.720000
Exact Mass
292.061470
SMILES
CCOC(=O)C1=NN(C(=C1C=O)Cl)CC2=CC=CC=C2
InChI
InChI=1S/C14H13ClN2O3/c1-2-20-14(19)12-11(9-18)13(15)17(16-12)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3
InChIKey
FNFSCTGPMSSRMR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
11
Fraction Csp3
0.21
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
74.13
TPSA
61.19
LogP / Solubility
WLOGP
2.57
MLOGP
2.28
XLogP3
2.8
Consensus LogP
2.55
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.3
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)
-2.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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