CAS RN: 69631-56-7
3-Cyclopentapyrazolecarboxylicacid,1,4,5,6-tetrahydro-,methylester(9CI)
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250913 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS69631-56-7
- Purity/Analytical Methods: >99.0%
69631-56-7 / methyl 1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxylate
Basic Information
CAS
69631-56-7
Multi CAS
No
Molecular Formula
C8H10N2O2
Molecular Weight
166.180000
Exact Mass
166.074228
InChI
InChI=1S/C8H10N2O2/c1-12-8(11)7-5-3-2-4-6(5)9-10-7/h2-4H2,1H3,(H,9,10)
InChIKey
LOUYGUZFGBPISB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
41.95
TPSA
54.98
LogP / Solubility
WLOGP
0.69
MLOGP
0.6
XLogP3
1.1
Consensus LogP
0.8
Log S (ESOL)
-1.54
Class (ESOL)
Soluble
Log S (Ali)
-1.42
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.43
Class (SILICOS-IT)
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)
-3.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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