CAS RN: 2225178-71-0
1-(3-Trifluoromethylphenyl)-1H-pyrazole-4-boronic acid
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS2225178-71-0
- Purity/Analytical Methods: >99.0%
2225178-71-0 / [1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]boronic acid
Basic Information
CAS
2225178-71-0
Multi CAS
No
Molecular Formula
C10H8BF3N2O2
Molecular Weight
255.990000
Exact Mass
256.063092
SMILES
B(C1=CN(N=C1)C2=CC=CC(=C2)C(F)(F)F)(O)O
InChI
InChI=1S/C10H8BF3N2O2/c12-10(13,14)7-2-1-3-9(4-7)16-6-8(5-15-16)11(17)18/h1-6,17-18H
InChIKey
ADHPVFRVUDFITR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
58.39
TPSA
58.28
LogP / Solubility
WLOGP
0.57
MLOGP
0.51
XLogP3
0.57
Consensus LogP
0.55
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.04
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)
-3.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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