CAS RN: 57446-04-5
Methyl 3-(2-nitrophenyl)-1H-pyrazole-5-carboxylate
- Product code: SSC-165604
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 | Hong Kong | Inquiry |
57446-04-5 / methyl 3-(2-nitrophenyl)-1H-pyrazole-5-carboxylate
Basic Information
CAS
57446-04-5
Multi CAS
Yes
Molecular Formula
C11H9N3O4
Molecular Weight
247.210000
Exact Mass
247.059306
InChI
InChI=1S/C11H9N3O4/c1-18-11(15)9-6-8(12-13-9)7-4-2-3-5-10(7)14(16)17/h2-6H,1H3,(H,12,13)
InChIKey
JNWUYQPILCTXGQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
62.02
TPSA
98.12
LogP / Solubility
WLOGP
1.77
MLOGP
1.56
XLogP3
1.9
Consensus LogP
1.74
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.1
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.97
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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