CAS RN: 221300-34-1
1H-Pyrazole-3-carboxylicacid,4-fluoro-,ethylester(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.20260306 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: SSC-106486
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
221300-34-1 / ethyl 4-fluoro-1H-pyrazole-5-carboxylate
Basic Information
CAS
221300-34-1
Multi CAS
No
Molecular Formula
C6H7FN2O2
Molecular Weight
158.130000
Exact Mass
158.049156
SMILES
CCOC(=O)C1=C(C=NN1)F
InChI
InChI=1S/C6H7FN2O2/c1-2-11-6(10)5-4(7)3-8-9-5/h3H,2H2,1H3,(H,8,9)
InChIKey
NOCRTGISAGQDJB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
34.5
TPSA
54.98
LogP / Solubility
WLOGP
0.73
MLOGP
0.63
XLogP3
0.9
Consensus LogP
0.75
Log S (ESOL)
-1.48
Class (ESOL)
Soluble
Log S (Ali)
-1.38
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.53
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)
-3.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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