![CAS 957014-27-6 3-[4-(ETHYLTHIO)PHENYL]-1-PHENYL-1H-PYRAZOLE-4-CARBALDEHYDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB2102269.gif)
CAS RN: 957014-27-6
3-[4-(ETHYLTHIO)PHENYL]-1-PHENYL-1H-PYRAZOLE-4-CARBALDEHYDE
- Product code: SSC-211266
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
957014-27-6 / 3-(4-ethylsulfanylphenyl)-1-phenylpyrazole-4-carbaldehyde
Basic Information
CAS
957014-27-6
Multi CAS
No
Molecular Formula
C18H16N2OS
Molecular Weight
308.400000
Exact Mass
308.098334
InChI
InChI=1S/C18H16N2OS/c1-2-22-17-10-8-14(9-11-17)18-15(13-21)12-20(19-18)16-6-4-3-5-7-16/h3-13H,2H2,1H3
InChIKey
VKGVBUPMCCGOTA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
17
Fraction Csp3
0.11
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
90.79
TPSA
34.89
LogP / Solubility
WLOGP
4.46
MLOGP
3.94
XLogP3
3.9
Consensus LogP
4.1
Log S (ESOL)
-4.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.97
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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