CAS RN: 752222-88-1
1-(3-(Trifluoromethyl)benzyl)-1H-pyrazole-4-carboxylicacid
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.20250703 | 25mg / 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS752222-88-1
- Purity/Analytical Methods: >99.0%
752222-88-1 / 1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylic acid
Basic Information
CAS
752222-88-1
Multi CAS
No
Molecular Formula
C12F3H9N2O2
Molecular Weight
270.210000
Exact Mass
270.061612
InChI
InChI=1S/C12H9F3N2O2/c13-12(14,15)10-3-1-2-8(4-10)6-17-7-9(5-16-17)11(18)19/h1-5,7H,6H2,(H,18,19)
InChIKey
UBZZBQIXYQZVDV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.73
TPSA
55.12
LogP / Solubility
WLOGP
2.65
MLOGP
2.34
XLogP3
2.2
Consensus LogP
2.4
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
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)
-2.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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