![CAS 93618-46-3 3-[3-(TRIFLUOROMETHYL)PHENYL]-1H-PYRAZOLE-5-CARBOXYLIC ACID ETHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/93618-46-3.gif)
CAS RN: 93618-46-3
3-[3-(TRIFLUOROMETHYL)PHENYL]-1H-PYRAZOLE-5-CARBOXYLIC ACID ETHYL ESTER
- Product code: SSC-207931
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 |
93618-46-3 / ethyl 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate
Basic Information
CAS
93618-46-3
Multi CAS
Yes
Molecular Formula
C13F3H11N2O2
Molecular Weight
284.230000
Exact Mass
284.077262
InChI
InChI=1S/C13H11F3N2O2/c1-2-20-12(19)11-7-10(17-18-11)8-4-3-5-9(6-8)13(14,15)16/h3-7H,2H2,1H3,(H,17,18)
InChIKey
QZBSWLGAOQQJNN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
11
Fraction Csp3
0.23
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.98
TPSA
54.98
LogP / Solubility
WLOGP
3.27
MLOGP
2.89
XLogP3
3.3
Consensus LogP
3.15
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.58
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)
-2.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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![CAS 93621-64-8 [1,1′-Binaphthalene]-2,2′-diamine, N,N’-dimethyl molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/93621-64-8.gif)
