Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 5g, 0.1g, 0.25g, 1g
- Available purity: ≥97%
- Inventory rows with stock: 8
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | -- | 5 In Stock | Shenzhen | Inquiry |
| 5g | ≥97% | 5 In Stock | Shanghai | Inquiry |
| 0.1g | -- | 1 In Stock | Shanghai | Inquiry |
| 0.1g | ≥97% | 1 In Stock | Shanghai | Inquiry |
| 0.25g | -- | 1 In Stock | Shenzhen | Inquiry |
| 0.25g | ≥97% | 1 In Stock | Beijing | Inquiry |
| 1g | -- | 1 In Stock | Shenzhen | Inquiry |
| 1g | ≥97% | 1 In Stock | Beijing | Inquiry |
1823843-56-6 / 4-ethynyl-1-(2-fluoroethyl)pyrazole
Basic Information
CAS
1823843-56-6
Multi CAS
No
Molecular Formula
C7H7FN2
Molecular Weight
138.140000
Exact Mass
138.059326
SMILES
C#CC1=CN(N=C1)CCF
InChI
InChI=1S/C7H7FN2/c1-2-7-5-9-10(6-7)4-3-8/h1,5-6H,3-4H2
InChIKey
AOTXLHSCPJIQHD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
36.14
TPSA
17.82
LogP / Solubility
WLOGP
0.83
MLOGP
0.73
XLogP3
0.8
Consensus LogP
0.79
Log S (ESOL)
-1.46
Class (ESOL)
Soluble
Log S (Ali)
-1.29
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.49
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)
-2.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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