![CAS 761443-50-9 1-ETHYLOXYCARBONYL-3-[4-(4-METHYL-PIPERAZIN-1-YL)-BENZOYLAMINO]-5,6-DIHYDRO-PYRROLO[3,4-C]PYRAZOLE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/761443-50-9.gif)
CAS RN: 761443-50-9
1-ETHYLOXYCARBONYL-3-[4-(4-METHYL-PIPERAZIN-1-YL)-BENZOYLAMINO]-5,6-DIHYDRO-PYRROLO[3,4-C]PYRAZOLE
- Product code: SSC-185597
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 |
761443-50-9 / ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate
Basic Information
CAS
761443-50-9
Multi CAS
Yes
Molecular Formula
C20H26N6O3
Molecular Weight
398.500000
Exact Mass
398.206639
InChI
InChI=1S/C20H26N6O3/c1-3-29-20(28)26-17-13-21-12-16(17)18(23-26)22-19(27)14-4-6-15(7-5-14)25-10-8-24(2)9-11-25/h4-7,21H,3,8-13H2,1-2H3,(H,22,23,27)
InChIKey
KLRUJKXTUJSKCG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
11
Fraction Csp3
0.45
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
2
Molar refractivity
109.3
TPSA
91.73
LogP / Solubility
WLOGP
1.5
MLOGP
1.34
XLogP3
1
Consensus LogP
1.28
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
Class (SILICOS-IT)
Poorly 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)
-4.09
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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![CAS 762233-62-5 Pyrrolo[3,4-c]pyrazole, 1,4,5,6-tetrahydro-1-methyl- (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/762233-62-5.gif)