CAS RN: 1822450-74-7
benzyl (5-oxo-4,5-dihydro-1H-pyrazol-4-yl)carbaMate, 97%(HPLC)
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.20250428 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINH927182
1822450-74-7 / benzyl N-(5-oxo-1,4-dihydropyrazol-4-yl)carbamate
Basic Information
CAS
1822450-74-7
Multi CAS
No
Molecular Formula
C11H11N3O3
Molecular Weight
233.220000
Exact Mass
233.080041
SMILES
C1=CC=C(C=C1)COC(=O)NC2C=NNC2=O
InChI
InChI=1S/C11H11N3O3/c15-10-9(6-12-14-10)13-11(16)17-7-8-4-2-1-3-5-8/h1-6,9H,7H2,(H,13,16)(H,14,15)
InChIKey
CKKIFYNOFYXCHA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
60.19
TPSA
79.79
LogP / Solubility
WLOGP
0.4
MLOGP
0.35
XLogP3
0.6
Consensus LogP
0.45
Log S (ESOL)
-1.6
Class (ESOL)
Soluble
Log S (Ali)
-1.76
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.87
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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