CAS RN: 470704-73-5
1H-Pyrazole-4-carboxaldehyde,2,3-dihydro-5-methyl-3-oxo-(9CI)
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS470704-73-5
- Purity/Analytical Methods: >99.0%
470704-73-5 / 3-methyl-5-oxo-1,2-dihydropyrazole-4-carbaldehyde
Basic Information
CAS
470704-73-5
Multi CAS
No
Molecular Formula
C5H6N2O2
Molecular Weight
126.110000
Exact Mass
126.042927
InChI
InChI=1S/C5H6N2O2/c1-3-4(2-8)5(9)7-6-3/h2H,1H3,(H2,6,7,9)
InChIKey
OGYBCDIZEJNBIV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
31.54
TPSA
65.72
LogP / Solubility
WLOGP
-0.18
MLOGP
-0.16
XLogP3
-0.2
Consensus LogP
-0.18
Log S (ESOL)
-0.86
Class (ESOL)
Very soluble
Log S (Ali)
-0.47
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.45
Class (SILICOS-IT)
Very 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)
-3.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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