CAS RN: 82525-27-7
Ethyl 4-(1-methyl-1H-pyrazol-4-yl)benzoate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260526 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINE901056
82525-27-7 / ethyl 4-(1-methylpyrazol-4-yl)benzoate
Basic Information
CAS
82525-27-7
Multi CAS
No
Molecular Formula
C13H14N2O2
Molecular Weight
230.260000
Exact Mass
230.105528
InChI
InChI=1S/C13H14N2O2/c1-3-17-13(16)11-6-4-10(5-7-11)12-8-14-15(2)9-12/h4-9H,3H2,1-2H3
InChIKey
YZBDOBJDOBLBGT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.23
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
64.6
TPSA
44.12
LogP / Solubility
WLOGP
2.26
MLOGP
2
XLogP3
2.1
Consensus LogP
2.12
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.4
Class (SILICOS-IT)
Poorly 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)
-2.52
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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