2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
Basic information
- CAS
449778-74-9- Standard SMILES
Cc1cc(C(F)(F)F)n(-c2nc(C(=O)O)cs2)n1- InChIKey
FIHDHYCDPQIHTA-UHFFFAOYSA-N- Molecular formula
- C9H6F3N3O2S
- Average molar mass
- 277.23 g/mol
- Monoisotopic mass
- 277.0132821
Names & identifiers
- Preferred name
- 2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
- IUPAC
- 2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
- English name
- 2-[3-Methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
- Molecular formula
- C9H6F3N3O2S
- Molecular weight
- 277.22
Names & synonyms
449778-74-92-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid2-(3-Methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic AcidMFCD030120882-(3-METHYL-5-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL)-1,3-THIAZOLE-4-CARBOXYLIC ACIDMLS000736337CHEMBL1534834DTXSID301145042HMS2649D21STL439584AKOS001995737
Show more names
TOSLAB 8049534-Thiazolecarboxylic acid, 2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-4-Carboxy-2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole, 1-(4-Carboxy-1,3-thiazol-2-yl)-3-methyl-5-(trifluoromethyl)-1H-pyrazole
SMR0003382871T-08962-[3-Methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-4-thiazolecarboxylic acid
Database identifiers
- CAS
449778-74-9- PubChem CID
- 737576
- DTXSID
DTXSID301145042- ChEMBL
CHEMBL1534834
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 96.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 342
Physicochemical properties
- Melting point
- 170 · 170-172°C
- Boiling point
- 444.4 · 444.4±55.0 °C(Predicted)
- Density
- 1.7 · 1.70±0.1 g/cm3(Predicted)
- pka
- 3.14 · 3.14±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 280 · P280-P261-P271
- Hazard Codes
- Xi,Xn
- Risk Statements
- 22 · 22-36
- Safety Statements
- 26 · 26
- HazardClass
- IRRITANT
- HS Code
- 2933199090 · 2933199090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2933199090
- risk_code
- 22-36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P280-P261-P271
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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