![CAS 1206800-56-7 2-Methyl-2-propanyl 4-[5-(4-amino-2-fluorophenoxy)-1-methyl-1H-indazol-6-yl]-1H-pyrazole-1-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1206800-56-7.gif)
CAS RN: 1206800-56-7
2-Methyl-2-propanyl 4-[5-(4-amino-2-fluorophenoxy)-1-methyl-1H-indazol-6-yl]-1H-pyrazole-1-carboxylate
- Product code: SSC-021757
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 | Shanghai | Inquiry |
1206800-56-7 / tert-butyl 4-[5-(4-amino-2-fluorophenoxy)-1-methylindazol-6-yl]pyrazole-1-carboxylate
tert-butyl 4-[5-(4-amino-2-fluoro-phenoxy)-1-methyl-indazol-6-yl]pyrazole-1-carboxylate | tert-Butyl 4-(5-(4-amino-2-fluorophenoxy)-1-methyl-1H-indazol-6-yl)-1H-pyrazole-1-carboxylate | MFCD28502619
Basic Information
CAS
1206800-56-7
Multi CAS
No
Molecular Formula
C22H22FN5O3
Molecular Weight
423.400000
Exact Mass
423.170668
SMILES
CC(C)(C)OC(=O)N1C=C(C=N1)C2=C(C=C3C=NN(C3=C2)C)OC4=C(C=C(C=C4)N)F
InChI
InChI=1S/C22H22FN5O3/c1-22(2,3)31-21(29)28-12-14(11-26-28)16-9-18-13(10-25-27(18)4)7-20(16)30-19-6-5-15(24)8-17(19)23/h5-12H,24H2,1-4H3
InChIKey
UZBYXBPZESUCBE-UHFFFAOYSA-N
Synonyms
tert-butyl 4-[5-(4-amino-2-fluoro-phenoxy)-1-methyl-indazol-6-yl]pyrazole-1-carboxylate
tert-Butyl 4-(5-(4-amino-2-fluorophenoxy)-1-methyl-1H-indazol-6-yl)-1H-pyrazole-1-carboxylate
MFCD28502619
tert-butyl 4-[5-(4-amino-2-fluorophenoxy)-1-methyl-1H-indazol-6-yl]-1H-pyrazole-1-carboxylate
Tert-butyl4-[5-(4-amino-2-fluoro-phenoxy)-1-methyl-indazol-6-yl]pyrazole-1-carboxylate
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
20
Fraction Csp3
0.23
Rotatable bonds
3
H-bond acceptors
8
H-bond donors
1
Molar refractivity
114.45
TPSA
97.19
LogP / Solubility
WLOGP
4.73
MLOGP
4.19
XLogP3
3.7
Consensus LogP
4.21
Log S (ESOL)
-5.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.7
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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