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Research chemical

1-methyl-3-(pentafluoroethyl)-4-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid

CAS Number: 1226890-61-4

Chemical structure
1-methyl-3-(pentafluoroethyl)-4-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid molecular structure, CAS 1226890-61-4

Product details

Identity & specification

Molecular formula
C8H4F8N2O2
Molecular weight
312.12 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

86660092

Exact Mass

312.014503

InChIKey

NQACFNIHDULWSY-UHFFFAOYSA-N

IUPAC Name

1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-5-carboxylic acid

SMILES String

Cn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1C(=O)O

Physical Properties

Appearance

white crystalline solid

Physical State

solid

Melting Point

115.0 °C

Boiling Point

280.0 °C

Density

1.7 g/cm³

Water Solubility

sparingly soluble

Flash Point

200.0 °C

Show more physical data

Vapor Pressure

Estimated value, 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

20

H-bond acceptors

4

H-bond donors

1

Rotatable bonds

2

Ring count

1

Aromatic rings

1

Topological polar surface area

55.12 Ų

Computed LogP

2.79

Fragment-like structure rule

No

Lead-like structure rule

Yes

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

A fluorinated pyrazole derivative, 1-methyl-3-(pentafluoroethyl)-4-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid, is a research chemical featuring a pyrazole core with multiple fluorine substitutions and a carboxylic acid group.

Sourcing context

Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.

Research use context

This fluorinated pyrazole carboxylic acid is suitable for use as a building block in synthetic organic chemistry, particularly in the development of novel heterocyclic compounds.

Documentation needs

Handle 1-methyl-3-(pentafluoroethyl)-4-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid with appropriate personal protective equipment, including gloves, eye protection, and a lab coat. Use in a well-ventilated area or fume hood to avoid inhalation.

Applications & Classification

Research intermediateCustom synthesis building blockPharmaceutical intermediate researchResearch chemical sourcingCustom synthesis and catalog availability reviewCOA, SDS, pricing, and fulfillment workflow

Safety & Handling

Handling & Storage

  • Store in a well-ventilated area.

PPE

Respiratory protection if needed

First Aid

  • Do not give anything to an unconscious person.
  • Rinse mouth with water.

Stability / Reactivity

  • and reaction activity.
  • carbon monoxide, carbon dioxide, hydrogen fluoride, nitrogen oxides.

Disposal

  • The remaining and non-recyclable solution should be handed over to a licensed company for disposal.
  • Contact a professional institution with a waste disposal license to handle this substance.
Show additional safety reference fields

Fire Fighting

  • If necessary, wear a self-contained breathing apparatus during firefighting.

Accidental Release

  • Do not generate dust when collecting and disposing.
  • Sweep and shovel.

For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.

Preliminary Safety Reference

For supplier-issued SDS or COA, submit a documentation request.

Safety Reference / SDS Request

Procurement notes

Sourcing context and documentation notes

Show details

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 1226890-61-4 in stock?

1-methyl-3-(pentafluoroethyl)-4-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid 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 1226890-61-4?

Yes. Supplier-issued COA and SDS can be requested during the RFQ workflow. Lot-specific documents depend on supplier and batch confirmation.