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CAS RN: 1400287-67-3
4-Ethynyl-1-(2,2,2-trifluoroethyl)-1H-pyrazole
- Product code: SSC-050504
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.05g, 0.1g, 0.25g, 1g
- Available purity: >95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1400287-67-3 / 4-ethynyl-1-(2,2,2-trifluoroethyl)pyrazole
Basic Information
CAS
1400287-67-3
Multi CAS
No
Molecular Formula
C7H5F3N2
Molecular Weight
174.120000
Exact Mass
174.040483
SMILES
C#CC1=CN(N=C1)CC(F)(F)F
InChI
InChI=1S/C7H5F3N2/c1-2-6-3-11-12(4-6)5-7(8,9)10/h1,3-4H,5H2
InChIKey
GNORMRGEMSZEBK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
36.22
TPSA
17.82
LogP / Solubility
WLOGP
1.43
MLOGP
1.25
XLogP3
1.5
Consensus LogP
1.39
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.1
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)
-2.77
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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