CAS RN: 1286230-76-9
1-cyclopropyl-3-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
- Product code: SSC-035837
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 | Beijing | Inquiry |
1286230-76-9 / 1-cyclopropyl-3-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
Basic Information
CAS
1286230-76-9
Multi CAS
No
Molecular Formula
C18H22BFN2O2
Molecular Weight
328.200000
Exact Mass
328.175836
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2C3=CC=C(C=C3)F)C4CC4
InChI
InChI=1S/C18H22BFN2O2/c1-17(2)18(3,4)24-19(23-17)15-11-22(14-9-10-14)21-16(15)12-5-7-13(20)8-6-12/h5-8,11,14H,9-10H2,1-4H3
InChIKey
VRLFUIKZTGYCEN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
11
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
91.61
TPSA
36.28
LogP / Solubility
WLOGP
3.32
MLOGP
2.94
XLogP3
3.32
Consensus LogP
3.19
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.91
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)
-2.36
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
3
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