CAS RN: 1374829-43-2
2-methyl-2-(3-methyl-4-nitro-1H-pyrazol-1-yl)propanamide
- Product code: SSC-047119
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 |
1374829-43-2 / 2-methyl-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
Basic Information
CAS
1374829-43-2
Multi CAS
No
Molecular Formula
C8H12N4O3
Molecular Weight
212.210000
Exact Mass
212.090940
SMILES
CC1=NN(C=C1[N+](=O)[O-])C(C)(C)C(=O)N
InChI
InChI=1S/C8H12N4O3/c1-5-6(12(14)15)4-11(10-5)8(2,3)7(9)13/h4H,1-3H3,(H2,9,13)
InChIKey
WJDDVKQDZUPKRU-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
5
H-bond donors
1
Molar refractivity
52.13
TPSA
104.05
LogP / Solubility
WLOGP
0.32
MLOGP
0.28
XLogP3
0.1
Consensus LogP
0.23
Log S (ESOL)
-1.41
Class (ESOL)
Soluble
Log S (Ali)
-1.53
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.67
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)
-3.79
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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