![CAS 905811-75-8 [3-(4-NITROPHENYL)-1-PHENYL-1H-PYRAZOL-4-YL]ACETIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB2715085.gif)
CAS RN: 905811-75-8
[3-(4-NITROPHENYL)-1-PHENYL-1H-PYRAZOL-4-YL]ACETIC ACID
- Product code: SSC-203134
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 |
905811-75-8 / 2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetic acid
Basic Information
CAS
905811-75-8
Multi CAS
No
Molecular Formula
C17H13N3O4
Molecular Weight
323.300000
Exact Mass
323.090606
InChI
InChI=1S/C17H13N3O4/c21-16(22)10-13-11-19(14-4-2-1-3-5-14)18-17(13)12-6-8-15(9-7-12)20(23)24/h1-9,11H,10H2,(H,21,22)
InChIKey
YBTSLPDFKYBZHZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
17
Fraction Csp3
0.06
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
86.99
TPSA
98.26
LogP / Solubility
WLOGP
3.07
MLOGP
2.72
XLogP3
2.8
Consensus LogP
2.86
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.91
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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