CAS RN: 1014631-92-5
ethyl 1-(pyridin-4-yl)-1H-pyrazole-4-carboxylate
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.20250726 | 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1014631-92-5
- Purity/Analytical Methods: >99.0%
1014631-92-5 / ethyl 1-pyridin-4-ylpyrazole-4-carboxylate
ethyl 1-(pyridin-4-yl)-1H-pyrazole-4-carboxylate | 1H-Pyrazole-4-carboxylic acid, 1-(4-pyridinyl)-, ethyl ester | MFCD20275539
Basic Information
CAS
1014631-92-5
Multi CAS
No
Molecular Formula
C11H11N3O2
Molecular Weight
217.220000
Exact Mass
217.085127
SMILES
CCOC(=O)C1=CN(N=C1)C2=CC=NC=C2
InChI
InChI=1S/C11H11N3O2/c1-2-16-11(15)9-7-13-14(8-9)10-3-5-12-6-4-10/h3-8H,2H2,1H3
InChIKey
KKCJMHAHVWDBID-UHFFFAOYSA-N
Synonyms
ethyl 1-(pyridin-4-yl)-1H-pyrazole-4-carboxylate
1H-Pyrazole-4-carboxylic acid, 1-(4-pyridinyl)-, ethyl ester
MFCD20275539
SCHEMBL12571565
DTXSID80719108
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
57.32
TPSA
57.01
LogP / Solubility
WLOGP
1.44
MLOGP
1.27
XLogP3
1
Consensus LogP
1.24
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.02
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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