CAS RN: 219986-65-9
3-(4-BROMOPHENYL)-5-(TRIFLUOROMETHYL)-1H-PYRAZOLE
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS219986-65-9
- Purity/Analytical Methods: >99.0%
219986-65-9 / 3-(4-bromophenyl)-5-(trifluoromethyl)-1H-pyrazole
Basic Information
CAS
219986-65-9
Multi CAS
No
Molecular Formula
C10H6BrF3N2
Molecular Weight
291.070000
Exact Mass
289.966650
SMILES
C1=CC(=CC=C1C2=NNC(=C2)C(F)(F)F)Br
InChI
InChI=1S/C10H6BrF3N2/c11-7-3-1-6(2-4-7)8-5-9(16-15-8)10(12,13)14/h1-5H,(H,15,16)
InChIKey
IJXYMIRDVATCHK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
56.73
TPSA
28.68
LogP / Solubility
WLOGP
3.86
MLOGP
3.41
XLogP3
3.5
Consensus LogP
3.59
Log S (ESOL)
-4.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.73
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.87
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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