CAS RN: 923283-86-7
2-Isopropyl-4-nitro-2H-pyrazole-3-carboxylic acid methyl ester
- Product code: SSC-205967
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 |
923283-86-7 / methyl 4-nitro-1-propan-2-ylpyrazole-5-carboxylate
Basic Information
CAS
923283-86-7
Multi CAS
No
Molecular Formula
C8H11N3O4
Molecular Weight
213.190000
Exact Mass
213.074956
InChI
InChI=1S/C8H11N3O4/c1-5(2)10-7(8(12)15-3)6(4-9-10)11(13)14/h4-5H,1-3H3
InChIKey
ZETGPKPUVRMDBP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
50.61
TPSA
87.26
LogP / Solubility
WLOGP
1.16
MLOGP
1.02
XLogP3
0.9
Consensus LogP
1.03
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.37
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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