CAS RN: 915396-44-0
3-Hydroxy-5-Methyl-pyrazole-1-carboxylic acid tert-butyl ester
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.20251222 | 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS915396-44-0
- Purity/Analytical Methods: >99.0%
915396-44-0 / tert-butyl 3-methyl-5-oxo-1H-pyrazole-2-carboxylate
Basic Information
CAS
915396-44-0
Multi CAS
No
Molecular Formula
C9H14N2O3
Molecular Weight
198.220000
Exact Mass
198.100442
InChI
InChI=1S/C9H14N2O3/c1-6-5-7(12)10-11(6)8(13)14-9(2,3)4/h5H,1-4H3,(H,10,12)
InChIKey
OKWSLQHJNUSTSW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
51.42
TPSA
64.09
LogP / Solubility
WLOGP
1.27
MLOGP
1.12
XLogP3
0.9
Consensus LogP
1.1
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.1
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2
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)
-3.03
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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