CAS RN: 1664353-04-1
4-Bromo-3-methyl-1-(2,2,2-trifluoro-ethyl)-1H-pyrazole
- Product code: SSC-072659
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: 0.1g, 0.25g, 1g, 5g, 10g
- Available purity: >95%
- Inventory rows with stock: 5
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | >95% | 5 In Stock | Shenzhen | Inquiry |
| 0.25g | >95% | 5 In Stock | Beijing | Inquiry |
| 1g | >95% | 5 In Stock | Hong Kong | Inquiry |
| 5g | >95% | 5 In Stock | Beijing | Inquiry |
| 10g | >95% | 5 In Stock | Beijing | Inquiry |
1664353-04-1 / 4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole
Basic Information
CAS
1664353-04-1
Multi CAS
No
Molecular Formula
C6H6BrF3N2
Molecular Weight
243.020000
Exact Mass
241.966650
SMILES
CC1=NN(C=C1Br)CC(F)(F)F
InChI
InChI=1S/C6H6BrF3N2/c1-4-5(7)2-12(11-4)3-6(8,9)10/h2H,3H2,1H3
InChIKey
WXUDSDMNUCGYSK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
40.72
TPSA
17.82
LogP / Solubility
WLOGP
2.52
MLOGP
2.22
XLogP3
2.4
Consensus LogP
2.38
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
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)
-2.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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