CAS RN: 59694-23-4
4-nitro-1H-pyrazole-3,5-dicarboxylic acid diMethyl ester
- Product code: SSC-168220
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
59694-23-4 / dimethyl 4-nitro-1H-pyrazole-3,5-dicarboxylate
Basic Information
CAS
59694-23-4
Multi CAS
No
Molecular Formula
C7H7N3O6
Molecular Weight
229.150000
Exact Mass
229.033485
InChI
InChI=1S/C7H7N3O6/c1-15-6(11)3-5(10(13)14)4(9-8-3)7(12)16-2/h1-2H3,(H,8,9)
InChIKey
RRANRLASTUBGSJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
1
Molar refractivity
47.92
TPSA
124.42
LogP / Solubility
WLOGP
-0.11
MLOGP
-0.09
XLogP3
0.4
Consensus LogP
0.07
Log S (ESOL)
-1.23
Class (ESOL)
Soluble
Log S (Ali)
-1.36
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.42
Class (SILICOS-IT)
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)
-4.2
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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