CAS RN: 1018446-96-2
tert-butyl 4-nitro-1H-pyrazole-1-carboxylate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250919 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: SSC-002870
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1018446-96-2 / tert-butyl 4-nitropyrazole-1-carboxylate
tert-butyl 4-nitro-1H-pyrazole-1-carboxylate | MFCD26401544 | tert-butyl 4-nitropyrazole-1-carboxylate
Basic Information
CAS
1018446-96-2
Multi CAS
No
Molecular Formula
C8H11N3O4
Molecular Weight
213.190000
Exact Mass
213.074956
SMILES
CC(C)(C)OC(=O)N1C=C(C=N1)[N+](=O)[O-]
InChI
InChI=1S/C8H11N3O4/c1-8(2,3)15-7(12)10-5-6(4-9-10)11(13)14/h4-5H,1-3H3
InChIKey
WMGSNCNRVFCPBP-UHFFFAOYSA-N
Synonyms
tert-butyl 4-nitro-1H-pyrazole-1-carboxylate
MFCD26401544
tert-butyl 4-nitropyrazole-1-carboxylate
1-Boc-4-nitropyrazole
SCHEMBL673557
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
6
Molar refractivity
50.51
TPSA
87.26
LogP / Solubility
WLOGP
1.57
MLOGP
1.39
XLogP3
1.3
Consensus LogP
1.42
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.44
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
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)
-2.9
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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