CAS RN: 1254717-53-7
3-(AMinoMethyl)-5-(trifluoroMethyl)pyrazole
- Product code: SSC-030206
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: 0.1g
- Available purity: >95%
- Inventory rows with stock: 1
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | >95% | 1 In Stock | Shenzhen | Inquiry |
1254717-53-7 / [3-(trifluoromethyl)-1H-pyrazol-5-yl]methanamine
Basic Information
CAS
1254717-53-7
Multi CAS
No
Molecular Formula
C5H6F3N3
Molecular Weight
165.120000
Exact Mass
165.051382
SMILES
C1=C(NN=C1C(F)(F)F)CN
InChI
InChI=1S/C5H6F3N3/c6-5(7,8)4-1-3(2-9)10-11-4/h1H,2,9H2,(H,10,11)
InChIKey
LLYMWMOKKONGOI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
31.48
TPSA
54.7
LogP / Solubility
WLOGP
0.89
MLOGP
0.78
Consensus LogP
0.56
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-1.55
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.59
Class (SILICOS-IT)
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)
-3.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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