CAS RN: 60798-06-3
1-(4-methoxy)phenyl-3-methyl-5-pyrazolone
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS60798-06-3
- Purity/Analytical Methods: >99.0%
60798-06-3 / 2-(4-methoxyphenyl)-5-methyl-4H-pyrazol-3-one
Basic Information
CAS
60798-06-3
Multi CAS
Yes
Molecular Formula
C11H12N2O2
Molecular Weight
204.220000
Exact Mass
204.089878
InChI
InChI=1S/C11H12N2O2/c1-8-7-11(14)13(12-8)9-3-5-10(15-2)6-4-9/h3-6H,7H2,1-2H3
InChIKey
FBFCBNWVKOBJLV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
58.21
TPSA
41.9
LogP / Solubility
WLOGP
1.81
MLOGP
1.59
XLogP3
1.2
Consensus LogP
1.53
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
Class (SILICOS-IT)
Moderately 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)
-2.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 60811-39-4 7-CHLORO-2,3-DIHYDROPYRROLO[2,1-B]QUINAZOLIN-9(1H)-ONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/60811-39-4.gif)
