CAS RN: 1701434-08-3
ethyl 3-methoxy-1-(4-(trifluoromethyl)phenyl)-1H-pyrazole-4-carboxylate
- Product code: SSC-074747
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 |
1701434-08-3 / ethyl 3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
Basic Information
CAS
1701434-08-3
Multi CAS
No
Molecular Formula
C14H13F3N2O3
Molecular Weight
314.260000
Exact Mass
314.087827
SMILES
CCOC(=O)C1=CN(N=C1OC)C2=CC=C(C=C2)C(F)(F)F
InChI
InChI=1S/C14H13F3N2O3/c1-3-22-13(20)11-8-19(18-12(11)21-2)10-6-4-9(5-7-10)14(15,16)17/h4-8H,3H2,1-2H3
InChIKey
KKLIIJWZLYWQQJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
71.07
TPSA
53.35
LogP / Solubility
WLOGP
3.08
MLOGP
2.72
XLogP3
3.3
Consensus LogP
3.03
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.74
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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