![CAS 1436004-46-4 N-[2-(1H-imidazol-5-yl)ethyl]-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1436004-46-4.gif)
CAS RN: 1436004-46-4
N-[2-(1H-imidazol-5-yl)ethyl]-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxamide
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251016 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS1436004-46-4
- Purity/Analytical Methods: >99.0%
1436004-46-4 / N-[2-(1H-imidazol-5-yl)ethyl]-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxamide
Basic Information
CAS
1436004-46-4
Multi CAS
No
Molecular Formula
C17H18N6O2
Molecular Weight
338.400000
Exact Mass
338.149124
SMILES
C1C(CN(C1=O)C2=NNC3=CC=CC=C32)C(=O)NCCC4=CN=CN4
InChI
InChI=1S/C17H18N6O2/c24-15-7-11(17(25)19-6-5-12-8-18-10-20-12)9-23(15)16-13-3-1-2-4-14(13)21-22-16/h1-4,8,10-11H,5-7,9H2,(H,18,20)(H,19,25)(H,21,22)
InChIKey
WWPHFXOMYQJGGF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
14
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
91.86
TPSA
106.77
LogP / Solubility
WLOGP
1
MLOGP
0.89
XLogP3
0.4
Consensus LogP
0.76
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.29
Class (SILICOS-IT)
Poorly 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)
-4.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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