CAS RN: 34320-83-7
3-(4-NITROPHENYL)-1-PHENYL-2-PYRAZOLIN-5-ONE
Product Availability
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6 package records6 with current stock1 grade group
- Product code: starshine_CAS34320-83-7
- Purity/Analytical Methods: >99.0%
34320-83-7 / 5-(4-nitrophenyl)-2-phenyl-4H-pyrazol-3-one
Basic Information
CAS
34320-83-7
Multi CAS
Yes
Molecular Formula
C15H11N3O3
Molecular Weight
281.270000
Exact Mass
281.080041
InChI
InChI=1S/C15H11N3O3/c19-15-10-14(11-6-8-13(9-7-11)18(20)21)16-17(15)12-4-2-1-3-5-12/h1-9H,10H2
InChIKey
FDAVFKZPGQEGDX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
78.18
TPSA
75.81
LogP / Solubility
WLOGP
2.74
MLOGP
2.42
XLogP3
2.8
Consensus LogP
2.65
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.12
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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