![CAS 875156-74-4 [3,5-DIMETHYL-1-[3-(TRIFLUOROMETHYL)PHENYL]-1H-PYRAZOL-4-YL](OXO)ACETIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB3400562.gif)
CAS RN: 875156-74-4
[3,5-DIMETHYL-1-[3-(TRIFLUOROMETHYL)PHENYL]-1H-PYRAZOL-4-YL](OXO)ACETIC ACID
- Product code: SSC-197582
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 |
875156-74-4 / 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetic acid
Basic Information
CAS
875156-74-4
Multi CAS
No
Molecular Formula
C14F3H11N2O3
Molecular Weight
312.240000
Exact Mass
312.072177
InChI
InChI=1S/C14H11F3N2O3/c1-7-11(12(20)13(21)22)8(2)19(18-7)10-5-3-4-9(6-10)14(15,16)17/h3-6H,1-2H3,(H,21,22)
InChIKey
DIZUBEDMZQHUFF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.21
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
70.01
TPSA
72.19
LogP / Solubility
WLOGP
2.78
MLOGP
2.46
XLogP3
3
Consensus LogP
2.75
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.35
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)
-2.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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