![CAS 2173637-25-5 tert-butyl (3r)-3-[3-bromo-4-carbamoyl-5-(methylamino)-1h-pyrazol-1-yl]pyrrolidine-1-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2173637-25-5.png)
CAS RN: 2173637-25-5
tert-butyl (3r)-3-[3-bromo-4-carbamoyl-5-(methylamino)-1h-pyrazol-1-yl]pyrrolidine-1-carboxylate
- Product code: SSC-104897
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 | Shenzhen | Inquiry |
2173637-25-5 / tert-butyl (3R)-3-[3-bromo-4-carbamoyl-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate
Basic Information
CAS
2173637-25-5
Multi CAS
No
Molecular Formula
C14H22BrN5O3
Molecular Weight
388.260000
Exact Mass
387.090600
SMILES
CC(C)(C)OC(=O)N1CC[C@H](C1)N2C(=C(C(=N2)Br)C(=O)N)NC
InChI
InChI=1S/C14H22BrN5O3/c1-14(2,3)23-13(22)19-6-5-8(7-19)20-12(17-4)9(11(16)21)10(15)18-20/h8,17H,5-7H2,1-4H3,(H2,16,21)/t8-/m1/s1
InChIKey
LKULTXGCEFLBCA-MRVPVSSYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
5
Fraction Csp3
0.64
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
89.45
TPSA
102.48
LogP / Solubility
WLOGP
1.97
MLOGP
1.75
XLogP3
2
Consensus LogP
1.91
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.18
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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