![CAS 52413-42-0 2-[3-(Dimethylamino)propyl]-1,2-dihydro-1-(phenylmethyl)-3H-indazol-3-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/52413-42-0.gif)
CAS RN: 52413-42-0
2-[3-(Dimethylamino)propyl]-1,2-dihydro-1-(phenylmethyl)-3H-indazol-3-one
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250625 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS52413-42-0
- Purity/Analytical Methods: >99.0%
52413-42-0 / 1-benzyl-2-[3-(dimethylamino)propyl]indazol-3-one
Basic Information
CAS
52413-42-0
Multi CAS
No
Molecular Formula
C19H23N3O
Molecular Weight
309.400000
Exact Mass
309.184112
InChI
InChI=1S/C19H23N3O/c1-20(2)13-8-14-21-19(23)17-11-6-7-12-18(17)22(21)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3
InChIKey
GZGWTMXEDJEORH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
15
Fraction Csp3
0.32
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
94.91
TPSA
30.17
LogP / Solubility
WLOGP
2.8
MLOGP
2.48
XLogP3
3.4
Consensus LogP
2.89
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.72
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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