![CAS 1173266-46-0 [1-ethyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1173266-46-0.gif)
CAS RN: 1173266-46-0
[1-ethyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
- Product code: SSC-017192
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1173266-46-0 / [1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methanol
(1-ethyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)methanol | [2-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methanol | [1-ethyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
Basic Information
CAS
1173266-46-0
Multi CAS
No
Molecular Formula
C7H9F3N2O
Molecular Weight
194.150000
Exact Mass
194.066697
SMILES
CCN1C(=CC(=N1)C(F)(F)F)CO
InChI
InChI=1S/C7H9F3N2O/c1-2-12-5(4-13)3-6(11-12)7(8,9)10/h3,13H,2,4H2,1H3
InChIKey
IFVAQADNEKAYHG-UHFFFAOYSA-N
Synonyms
(1-ethyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)methanol
[2-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methanol
[1-ethyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
MFCD09701547
[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methan-1-ol
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
38.83
TPSA
38.05
LogP / Solubility
WLOGP
1.41
MLOGP
1.24
XLogP3
0.6
Consensus LogP
1.08
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.34
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)
-2.9
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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