Research chemical
(1-methyl-3-(trifluoromethyl)-5-{[3-(trifluoromethyl)phenyl]sulfanyl}-1H-pyrazol-4-yl)methyl acetate
CAS Number: 957010-42-3
![(1-methyl-3-(trifluoromethyl)-5-{[3-(trifluoromethyl)phenyl]sulfanyl}-1H-pyrazol-4-yl)methyl acetate molecular structure, CAS 957010-42-3](/structure-images/957010-42-3.png?v=struct-v3)
Product details
Identity & specification
- Molecular formula
- C15H12F6N2O2S
- Molecular weight
- 398.3 g/mol
- Product type
- Research-use catalog compound
- Documentation
- COA / SDS available by request
For laboratory research and professional procurement workflows.
Technical identifiers
Show PubChem, InChIKey, IUPAC, and SMILES
PubChem CID
1475906
Exact Mass
398.052368
InChIKey
MXIQLAIMHALPKF-UHFFFAOYSA-N
IUPAC Name
[1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazol-4-yl]methyl acetate
SMILES String
CC(=O)OCc1c(C(F)(F)F)nn(C)c1Sc1cccc(C(F)(F)F)c1
Physical Properties
Appearance
White to off-white solid
Physical State
Solid
Melting Point
95.0 °C
Boiling Point
350.0 °C
Density
1.4 g/cm³
Water Solubility
Insoluble
Flash Point
180.0 °C
Show more physical data
Vapor Pressure
Estimated very low; unit not specified
Autoignition Temp
350.0 °C
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Computed Structure Descriptors
Show calculated structure fields
Heavy atom count
26
H-bond acceptors
4
H-bond donors
0
Rotatable bonds
4
Ring count
2
Aromatic rings
2
Topological polar surface area
44.12 Ų
Computed LogP
4.67
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
Yes
Structure family
n heterocycle ligand
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
No
N-heterocycle motif
Yes
Boronic acid motif
No
Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.
Catalog Facts
Structural features
This compound is (1-methyl-3-(trifluoromethyl)-5-{[3-(trifluoromethyl)phenyl]sulfanyl}-1H-pyrazol-4-yl)methyl acetate, identified by CAS 957010-42-3. It is a complex organic molecule with the formula C15H12F6N2O2S and a molecular weight of 398. 30.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Primarily utilized for research and development purposes in organic synthesis, medicinal chemistry, and drug discovery programs. It can serve as a potential building block or a lead compound for exploring novel chemical entities.
Documentation needs
Handle with appropriate personal protective equipment (PPE), including gloves, eye protection, and a lab coat. Use in a well-ventilated area or fume hood to prevent inhalation. Avoid direct skin and eye contact.
Applications & Classification
Safety & Handling
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.
Procurement notes
Sourcing context and documentation notes
Show details
Procurement notes
Sourcing context and documentation notes
MolGraph uses public price and availability evidence as a starting point, then confirms current stock, quotation, COA/SDS, lot specification, lead time, and shipment documentation before final acceptance.
Package and specification
Use the quote panel for visible public options. Additional quantities or specifications can be reviewed by RFQ.
Final lot confirmation
Purity, lot identity, and batch-specific documentation are confirmed before procurement decisions.
Supply documentation
Supplier-issued COA and SDS can be requested before handling, storage, shipment, or procurement decisions.
Quotation review
Final quote depends on quantity, lead time, destination, and supplier confirmation.
Procurement questions
Is CAS 957010-42-3 in stock?
(1-methyl-3-(trifluoromethyl)-5-{[3-(trifluoromethyl)phenyl]sulfanyl}-1H-pyrazol-4-yl)methyl acetate is in stock. Estimated delivery: 5–9 business days. Submit an RFQ to confirm final price, lot specification, documentation, and destination-specific shipping terms.
How is the final price confirmed?
The page shows a public reference price in the quote panel. Submit an RFQ to confirm current price, quantity breaks, lead time, and destination-specific shipping requirements.
Can MolGraph provide COA or SDS for CAS 957010-42-3?
Yes. Supplier-issued COA and SDS can be requested during the RFQ workflow. Lot-specific documents depend on supplier and batch confirmation.