CAS RN: 517870-26-7
5-(3-Methoxy-phenyl)-2H-pyrazole-3-carboxylic acid methyl ester
- Product code: SSC-158745
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 |
517870-26-7 / methyl 3-(3-methoxyphenyl)-1H-pyrazole-5-carboxylate
Basic Information
CAS
517870-26-7
Multi CAS
No
Molecular Formula
C12H12N2O3
Molecular Weight
232.230000
Exact Mass
232.084792
InChI
InChI=1S/C12H12N2O3/c1-16-9-5-3-4-8(6-9)10-7-11(14-13-10)12(15)17-2/h3-7H,1-2H3,(H,13,14)
InChIKey
DXLHHWULCGOGII-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
61.92
TPSA
64.21
LogP / Solubility
WLOGP
1.87
MLOGP
1.65
XLogP3
2
Consensus LogP
1.84
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.08
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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