CAS RN: 1245772-15-9
ethyl 1-isopropyl-3-nitro-1H-pyrazole-5-carboxylate
- Product code: SSC-028513
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 | Beijing | Inquiry |
1245772-15-9 / ethyl 3-nitro-1-propan-2-ylpyrazole-5-carboxylate
Basic Information
CAS
1245772-15-9
Multi CAS
No
Molecular Formula
C9H13N3O4
Molecular Weight
227.220000
Exact Mass
227.090606
SMILES
CCOC(=O)C1=CC(=NN1C(C)C)[N+](=O)[O-]
InChI
InChI=1S/C9H13N3O4/c1-4-16-9(13)7-5-8(12(14)15)10-11(7)6(2)3/h5-6H,4H2,1-3H3
InChIKey
RDHJKLXWZBJJNM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.56
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
55.22
TPSA
87.26
LogP / Solubility
WLOGP
1.55
MLOGP
1.37
XLogP3
1.7
Consensus LogP
1.54
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
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)
-3.01
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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