CAS RN: 956386-76-8
3-(3-METHOXYPHENYL)-1-(4-METHYLPHENYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID
- Product code: SSC-211163
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 | Shenzhen | Inquiry |
956386-76-8 / 3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazole-4-carboxylic acid
Basic Information
CAS
956386-76-8
Multi CAS
No
Molecular Formula
C18H16N2O3
Molecular Weight
308.300000
Exact Mass
308.116092
InChI
InChI=1S/C18H16N2O3/c1-12-6-8-14(9-7-12)20-11-16(18(21)22)17(19-20)13-4-3-5-15(10-13)23-2/h3-11H,1-2H3,(H,21,22)
InChIKey
NBUIXPYWAMPNLW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
17
Fraction Csp3
0.11
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
87.25
TPSA
64.35
LogP / Solubility
WLOGP
3.55
MLOGP
3.14
XLogP3
3.4
Consensus LogP
3.36
Log S (ESOL)
-4.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.09
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.08
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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