CAS RN: 478968-51-3
3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylic acid
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS478968-51-3
- Purity/Analytical Methods: >99.0%
478968-51-3 / 3-oxo-1,2-dihydropyrazole-4-carboxylic acid
Basic Information
CAS
478968-51-3
Multi CAS
Yes
Molecular Formula
C4H4N2O3
Molecular Weight
128.090000
Exact Mass
128.022192
InChI
InChI=1S/C4H4N2O3/c7-3-2(4(8)9)1-5-6-3/h1H,(H,8,9)(H2,5,6,7)
InChIKey
UZVAVNYJJAUYRH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
3
Molar refractivity
28.37
TPSA
85.95
LogP / Solubility
WLOGP
-0.6
MLOGP
-0.54
Consensus LogP
-0.38
Log S (ESOL)
-0.6
Class (ESOL)
Very soluble
Log S (Ali)
-0.18
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.12
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.93
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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