CAS RN: 741717-63-5
1-Phenyl-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid ethyl ester
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.20251122 | 25g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS741717-63-5
- Purity/Analytical Methods: >99.0%
741717-63-5 / ethyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate
Basic Information
CAS
741717-63-5
Multi CAS
Yes
Molecular Formula
C13F3H11N2O2
Molecular Weight
284.230000
Exact Mass
284.077262
InChI
InChI=1S/C13H11F3N2O2/c1-2-20-12(19)10-8-18(9-6-4-3-5-7-9)17-11(10)13(14,15)16/h3-8H,2H2,1H3
InChIKey
RNOJREZLCGQMPX-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
4
Molar refractivity
64.52
TPSA
44.12
LogP / Solubility
WLOGP
3.07
MLOGP
2.71
XLogP3
3
Consensus LogP
2.93
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.41
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)
-2.28
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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