CAS RN: 1664354-95-3
3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)-1H-pyrazole
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.20250105 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: SSC-072660
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 0.25g, 0.1g
- Available purity: >95%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1664354-95-3 / 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole
Basic Information
CAS
1664354-95-3
Multi CAS
No
Molecular Formula
C12H18BF3N2O2
Molecular Weight
290.090000
Exact Mass
290.141343
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2C)CC(F)(F)F
InChI
InChI=1S/C12H18BF3N2O2/c1-8-9(6-18(17-8)7-12(14,15)16)13-19-10(2,3)11(4,5)20-13/h6H,7H2,1-5H3
InChIKey
VXGZBDIMTOHAKJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
5
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
68.74
TPSA
36.28
LogP / Solubility
WLOGP
2.05
MLOGP
1.82
XLogP3
2.05
Consensus LogP
1.97
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.03
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
1.5
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