CAS RN: 943542-76-5
ethyl 5-(3-fluorophenyl)-1H-pyrazole-3-carboxylate
- Product code: SSC-209072
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 |
943542-76-5 / ethyl 3-(3-fluorophenyl)-1H-pyrazole-5-carboxylate
Basic Information
CAS
943542-76-5
Multi CAS
No
Molecular Formula
C12FH11N2O2
Molecular Weight
234.230000
Exact Mass
234.080456
InChI
InChI=1S/C12H11FN2O2/c1-2-17-12(16)11-7-10(14-15-11)8-4-3-5-9(13)6-8/h3-7H,2H2,1H3,(H,14,15)
InChIKey
YDZJPZYYVAYWIS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.94
TPSA
54.98
LogP / Solubility
WLOGP
2.39
MLOGP
2.11
XLogP3
2.5
Consensus LogP
2.33
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
Class (SILICOS-IT)
Poorly 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)
-2.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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