CAS RN: 2044270-06-4
4,4′-(2,5-Difluoro-1,4-phenylene)bis(1H-pyrazole)
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260326 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
- Product code: LIND914279
2044270-06-4 / 4-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-1H-pyrazole
Basic Information
CAS
2044270-06-4
Multi CAS
No
Molecular Formula
C12H8F2N4
Molecular Weight
246.220000
Exact Mass
246.071703
SMILES
C1=C(C(=CC(=C1F)C2=CNN=C2)F)C3=CNN=C3
InChI
InChI=1S/C12H8F2N4/c13-11-1-9(7-3-15-16-4-7)12(14)2-10(11)8-5-17-18-6-8/h1-6H,(H,15,16)(H,17,18)
InChIKey
NLBVLWDJBUTMCI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
16
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
61.52
TPSA
57.36
LogP / Solubility
WLOGP
2.75
MLOGP
2.42
XLogP3
2
Consensus LogP
2.39
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
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)
-2.27
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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