![CAS 1369490-06-1 3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazole-4-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1369490-06-1.gif)
CAS RN: 1369490-06-1
3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazole-4-carboxylic acid
- Product code: SSC-046369
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, 0.25g, 1g, 5g, 10g, 25g
- Available purity: >97%
- Inventory rows with stock: 6
- 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 | >97% | 5 In Stock | Shanghai | Inquiry |
| 0.25g | >97% | 5 In Stock | Shenzhen | Inquiry |
| 1g | >97% | 5 In Stock | Shenzhen | Inquiry |
| 5g | >97% | 5 In Stock | Shanghai | Inquiry |
| 10g | >97% | 5 In Stock | Hong Kong | Inquiry |
| 25g | >97% | 5 In Stock | Shanghai | Inquiry |
1369490-06-1 / 3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid
Basic Information
CAS
1369490-06-1
Multi CAS
No
Molecular Formula
C13H9F5N2O3
Molecular Weight
336.210000
Exact Mass
336.053333
SMILES
CN1C(=C(C(=N1)C(F)F)C(=O)O)OC2=CC=CC(=C2)C(F)(F)F
InChI
InChI=1S/C13H9F5N2O3/c1-20-11(8(12(21)22)9(19-20)10(14)15)23-7-4-2-3-6(5-7)13(16,17)18/h2-5,10H,1H3,(H,21,22)
InChIKey
PSZGSAQBIBBCRP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
11
Fraction Csp3
0.23
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
66.64
TPSA
64.35
LogP / Solubility
WLOGP
3.87
MLOGP
3.42
XLogP3
3.2
Consensus LogP
3.5
Log S (ESOL)
-4.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.54
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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![CAS 1369509-72-7 5-BroMo-3-iodo-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazolo[3,4-c]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1369509-72-7.gif)
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