CAS RN: 2007909-19-3
1-(2-chloro-4-(perfluoropropan-2-yl)-6-(trifluoromethyl)phenyl)-1H-pyrazole*
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250211 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2007909-19-3
- Purity/Analytical Methods: >99.0%
2007909-19-3 / 1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]pyrazole
Basic Information
CAS
2007909-19-3
Multi CAS
No
Molecular Formula
C13H5ClF10N2
Molecular Weight
414.630000
Exact Mass
413.998158
SMILES
C1=CN(N=C1)C2=C(C=C(C=C2Cl)C(C(F)(F)F)(C(F)(F)F)F)C(F)(F)F
InChI
InChI=1S/C13H5ClF10N2/c14-8-5-6(10(15,12(19,20)21)13(22,23)24)4-7(11(16,17)18)9(8)26-3-1-2-25-26/h1-5H
InChIKey
DEGRZTBNQNZPOM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
11
Fraction Csp3
0.31
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
68.47
TPSA
17.82
LogP / Solubility
WLOGP
5.83
MLOGP
5.16
XLogP3
5.6
Consensus LogP
5.53
Log S (ESOL)
-6.27
Class (ESOL)
Insoluble
Log S (Ali)
-7.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.44
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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