CAS RN: 1809384-28-8
5-Cyano-1H-pyrazole-3-carboxylic acid ethyl ester
- Product code: SSC-082231
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 | Shenzhen | Inquiry |
1809384-28-8 / ethyl 3-cyano-1H-pyrazole-5-carboxylate
Basic Information
CAS
1809384-28-8
Multi CAS
No
Molecular Formula
C7H7N3O2
Molecular Weight
165.150000
Exact Mass
165.053826
SMILES
CCOC(=O)C1=CC(=NN1)C#N
InChI
InChI=1S/C7H7N3O2/c1-2-12-7(11)6-3-5(4-8)9-10-6/h3H,2H2,1H3,(H,9,10)
InChIKey
VQHFICXBLBEZLF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
39.26
TPSA
78.77
LogP / Solubility
WLOGP
0.46
MLOGP
0.4
XLogP3
0.8
Consensus LogP
0.55
Log S (ESOL)
-1.33
Class (ESOL)
Soluble
Log S (Ali)
-1.24
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.35
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)
-3.4
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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