CAS RN: 90564-80-0
3-Amino-1-phenyl-1H-pyrazol-5-ol
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: LINA900915
90564-80-0 / 5-amino-2-phenyl-1H-pyrazol-3-one
Basic Information
CAS
90564-80-0
Multi CAS
Yes
Molecular Formula
C9H9N3O
Molecular Weight
175.190000
Exact Mass
175.074562
InChI
InChI=1S/C9H9N3O/c10-8-6-9(13)12(11-8)7-4-2-1-3-5-7/h1-6,11H,10H2
InChIKey
PVKNQGWSRAGMNM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
50.8
TPSA
63.81
LogP / Solubility
WLOGP
0.75
MLOGP
0.66
XLogP3
1
Consensus LogP
0.8
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-1.54
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.54
Class (SILICOS-IT)
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)
-3.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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