CAS RN: 476637-06-6
5-TERT-BUTYL-2-(3-FLUORO-PHENYL)-2H-PYRAZOL-3-YLAMINE
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251212 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS476637-06-6
- Purity/Analytical Methods: >99.0%
476637-06-6 / 3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-amine
Basic Information
CAS
476637-06-6
Multi CAS
No
Molecular Formula
C13FH16N3
Molecular Weight
233.280000
Exact Mass
233.132826
InChI
InChI=1S/C13H16FN3/c1-13(2,3)11-8-12(15)17(16-11)10-6-4-5-9(14)7-10/h4-8H,15H2,1-3H3
InChIKey
IAVMYZXRASMAQF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.31
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
66.63
TPSA
43.84
LogP / Solubility
WLOGP
2.89
MLOGP
2.55
XLogP3
3.4
Consensus LogP
2.95
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
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)
-2.09
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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