CAS RN: 1270084-92-8
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8 package records8 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250920 | 1ml | In stock | Inquiry |
- Product code: starshine_CAS1270084-92-8
- Purity/Analytical Methods: >99.0%
1270084-92-8 / 5-phenyl-4-propyl-2-pyridin-2-yl-1H-pyrazol-3-one
Basic Information
CAS
1270084-92-8
Multi CAS
No
Molecular Formula
C17H17N3O
Molecular Weight
279.340000
Exact Mass
279.137162
SMILES
CCCC1=C(NN(C1=O)C2=CC=CC=N2)C3=CC=CC=C3
InChI
InChI=1S/C17H17N3O/c1-2-8-14-16(13-9-4-3-5-10-13)19-20(17(14)21)15-11-6-7-12-18-15/h3-7,9-12,19H,2,8H2,1H3
InChIKey
GIWZEELPLKPYBA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
17
Fraction Csp3
0.18
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
83.62
TPSA
50.68
LogP / Solubility
WLOGP
3.18
MLOGP
2.81
XLogP3
3.7
Consensus LogP
3.23
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.6
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.17
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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