CAS RN: 1350475-31-8
ethyl 3-acetyl-1-methyl-1H-pyrazole-5-carboxylate
- Product code: SSC-042907
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
1350475-31-8 / ethyl 3-acetyl-1-methylpyrazole-5-carboxylate
Basic Information
CAS
1350475-31-8
Multi CAS
No
Molecular Formula
C9H12N2O3
Molecular Weight
196.200000
Exact Mass
196.084792
SMILES
CCOC(=O)C1=CC(=NN1C)C(=O)C
InChI
InChI=1S/C9H12N2O3/c1-4-14-9(13)8-5-7(6(2)12)10-11(8)3/h5H,4H2,1-3H3
InChIKey
FQKCNTHLJQQWTA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.44
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
49.17
TPSA
61.19
LogP / Solubility
WLOGP
0.8
MLOGP
0.7
XLogP3
0.8
Consensus LogP
0.77
Log S (ESOL)
-1.63
Class (ESOL)
Soluble
Log S (Ali)
-1.75
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.96
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 1350475-48-7 Racemic-(3aS,8R,8aS)-tert-butyl 8-hydroxy-3,3a,8,8a-tetrahydroindeno[1,2-c]pyrrole-2(1H)-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1350475-48-7.gif)
