CAS RN: 618102-33-3
5-(4-CHLORO-PHENYL)-2-PHENYL-2H-PYRAZOLE-3-CARBOXYLIC ACID
- Product code: SSC-170780
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 | Shanghai | Inquiry |
618102-33-3 / 3-(4-chlorophenyl)-1-phenylpyrazole-5-carboxylic acid
Basic Information
CAS
618102-33-3
Multi CAS
No
Molecular Formula
C16H11CLN2O2
Molecular Weight
298.720000
Exact Mass
298.050905
InChI
InChI=1S/C16H11ClN2O2/c17-12-8-6-11(7-9-12)14-10-15(16(20)21)19(18-14)13-4-2-1-3-5-13/h1-10H,(H,20,21)
InChIKey
YTECAJSUOLDFHJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
17
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
80.97
TPSA
55.12
LogP / Solubility
WLOGP
3.89
MLOGP
3.44
XLogP3
4
Consensus LogP
3.78
Log S (ESOL)
-4.54
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.19
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)
-1.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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