CAS RN: 362640-59-3
1-phenyl-3-(trifluoroMethyl)-1H-pyrazole-5-carboxylic acid
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: LINM888080
362640-59-3 / 1-phenyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid
Basic Information
CAS
362640-59-3
Multi CAS
No
Molecular Formula
C11F3H7N2O2
Molecular Weight
256.180000
Exact Mass
256.045962
InChI
InChI=1S/C11H7F3N2O2/c12-11(13,14)9-6-8(10(17)18)16(15-9)7-4-2-1-3-5-7/h1-6H,(H,17,18)
InChIKey
IDYISPLRQSPMME-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.53
TPSA
55.12
LogP / Solubility
WLOGP
2.59
MLOGP
2.29
XLogP3
2.7
Consensus LogP
2.53
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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![CAS 2247546-39-8 1-Phenyl-3-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)imidazo[1,5-a]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/2247546-39-8.png)
![CAS 2247546-38-7 1-Phenyl-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)imidazo[1,5-a]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/2247546-38-7.png)
