CAS RN: 796038-07-8
1H-Pyrazole-3-carboxylicacid,1-methyl-5-nitro-,methylester
- Product code: SSC-188716
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 |
796038-07-8 / methyl 1-methyl-5-nitropyrazole-3-carboxylate
Basic Information
CAS
796038-07-8
Multi CAS
No
Molecular Formula
C6H7N3O4
Molecular Weight
185.140000
Exact Mass
185.043656
InChI
InChI=1S/C6H7N3O4/c1-8-5(9(11)12)3-4(7-8)6(10)13-2/h3H,1-2H3
InChIKey
FZEMXZUQMMIYQY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
41.2
TPSA
87.26
LogP / Solubility
WLOGP
0.11
MLOGP
0.1
XLogP3
0.6
Consensus LogP
0.27
Log S (ESOL)
-1.21
Class (ESOL)
Soluble
Log S (Ali)
-1.16
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.2
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)
-3.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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