CAS RN: 795260-68-3
5-(4-BENZYLOXYPHENYL)-1H-PYRAZOLE-3-CARBOXYLIC ACID
- Product code: SSC-188661
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 | Hong Kong | Inquiry |
795260-68-3 / 3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxylic acid
Basic Information
CAS
795260-68-3
Multi CAS
Yes
Molecular Formula
C17H14N2O3
Molecular Weight
294.300000
Exact Mass
294.100442
InChI
InChI=1S/C17H14N2O3/c20-17(21)16-10-15(18-19-16)13-6-8-14(9-7-13)22-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,18,19)(H,20,21)
InChIKey
JFCYETQEMDKJAU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
17
Fraction Csp3
0.06
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
81.76
TPSA
75.21
LogP / Solubility
WLOGP
3.35
MLOGP
2.96
XLogP3
3.2
Consensus LogP
3.17
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.96
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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