CAS RN: 277299-70-4
1-(3,4-Dimethylphenyl)-3-methyl-5-pyrazolone
Product Availability
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4 package records3 with current stock2 grade groups
- Product code: ICTD5064
- Purity/Analytical Methods: >97.0%(GC)(T)
277299-70-4 / 2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one
Basic Information
CAS
277299-70-4
Multi CAS
Yes
Molecular Formula
C12H14N2O
Molecular Weight
202.250000
Exact Mass
202.110613
InChI
InChI=1S/C12H14N2O/c1-8-4-5-11(6-9(8)2)14-12(15)7-10(3)13-14/h4-7,13H,1-3H3
InChIKey
HBWBJCSXUJIDGN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
60.6
TPSA
37.79
LogP / Solubility
WLOGP
2.09
MLOGP
1.84
XLogP3
2.6
Consensus LogP
2.18
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
Class (SILICOS-IT)
Moderately 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)
-2.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
