![CAS 2049872-86-6 1-Propanone, 1-[(5R)-4,5-dihydro-5-phenyl-1H-pyrazol-1-yl]-2,2-dimethyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2049872-86-6.png)
CAS RN: 2049872-86-6
1-Propanone, 1-[(5R)-4,5-dihydro-5-phenyl-1H-pyrazol-1-yl]-2,2-dimethyl-
Product Availability
Choose a grade to view its available package options.
6 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260502 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2049872-86-6
- Purity/Analytical Methods: >99.0%
2049872-86-6 / 2,2-dimethyl-1-[(3R)-3-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
Basic Information
CAS
2049872-86-6
Multi CAS
No
Molecular Formula
C14H18N2O
Molecular Weight
230.310000
Exact Mass
230.141913
SMILES
CC(C)(C)C(=O)N1[C@H](CC=N1)C2=CC=CC=C2
InChI
InChI=1S/C14H18N2O/c1-14(2,3)13(17)16-12(9-10-15-16)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/t12-/m1/s1
InChIKey
NJQVSLWJBLPTMD-GFCCVEGCSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
68.59
TPSA
32.67
LogP / Solubility
WLOGP
2.99
MLOGP
2.64
XLogP3
2.1
Consensus LogP
2.58
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
Class (SILICOS-IT)
Poorly 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)
-2
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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