Home Cart 0 Sign in  
X

[ CAS No. 119022-51-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 119022-51-4
Chemical Structure| 119022-51-4
Chemical Structure| 119022-51-4
Structure of 119022-51-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 119022-51-4 ]

Related Doc. of [ 119022-51-4 ]

Alternatived Products of [ 119022-51-4 ]

Product Details of [ 119022-51-4 ]

CAS No. :119022-51-4 MDL No. :MFCD00085094
Formula : C5H5F3N2O Boiling Point : -
Linear Structure Formula :- InChI Key :QEHXHKNBIGEWIH-UHFFFAOYSA-N
M.W : 166.10 Pubchem ID :2724914
Synonyms :

Calculated chemistry of [ 119022-51-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.32
TPSA : 37.79 Ų

Pharmacokinetics

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) : -6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.26
Log Po/w (XLOGP3) : 0.77
Log Po/w (WLOGP) : 1.88
Log Po/w (MLOGP) : 1.01
Log Po/w (SILICOS-IT) : 1.57
Consensus Log Po/w : 1.3

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.63
Solubility : 3.94 mg/ml ; 0.0237 mol/l
Class : Very soluble
Log S (Ali) : -1.14
Solubility : 11.9 mg/ml ; 0.0718 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.58
Solubility : 4.34 mg/ml ; 0.0261 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 119022-51-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P312-P305+P351+P338-P362-P403+P233-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 119022-51-4 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 119022-51-4 ]
  • Downstream synthetic route of [ 119022-51-4 ]

[ 119022-51-4 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 372-31-6 ]
  • [ 60-34-4 ]
  • [ 119022-51-4 ]
YieldReaction ConditionsOperation in experiment
25.3% With sulfuric acid; sodium hydrogencarbonate In chloroform EXAMPLE 2 STR5
5-Trifluoromethyl-3-hydroxy-1-methylpyrazole
A flask was charged with 6 kg of ether and 6164.2 g (33.5 mol) of ethyl 4,4,4-trifluoroacetoacetate.
With stirring 1542.4 g (33.5 mol) methylhydrazine was added.
The temperature was maintained at about 24° C. during the addition.
After one additional hour of stirring the reaction was complete.
Solvent was stripped to remove most of the ether and the residue was then slurried in 12 1 of chloroform with vigorous stirring.
To the slurry was added 50 ml of concentrated sulfuric acid and the mixture was stirred overnight.
An additional 100 ml of sulfuric acid was added and the slurry was washed once with 3 1 of water and 5 times with 3 1 of 10percent sodium bicarbonate to remove the 5-hydroxy isomer and twice with 3 1 of water.
The aqueous layers and undissolved crystals were twice extracted sequentially with 4 1 of chloroform.
Chloroform was stripped on a rotary evaporator at 40° C. under vacuum to yield 1405.9
g (25.3percent yield) of a solid, m.p. 130°-131° C.
Reference: [1] Patent: US4855442, 1989, A,
  • 2
  • [ 19968-10-6 ]
  • [ 77-78-1 ]
  • [ 119022-51-4 ]
YieldReaction ConditionsOperation in experiment
68% for 7 h; Reflux A mixture of 1.06g (7mmol) of pyrazole 1 and 0.88g (7mmol) of dimethyl sulfate in 8mL of toluene was refluxed for 6–7h. The solvent was removed under vacuo. The residue was extracted with ether (2×15mL). The organic lays were combined and dried over MgSO4. The ether was evaporated and precipitate was recrystallized from methylene chloride. Yield: 1.13g (68percent), colorless crystals, mp 128–129°C. (lit. [19], mp 129.5–131.5°C).
Reference: [1] Journal of Fluorine Chemistry, 2019, p. 1 - 10
  • 3
  • [ 141860-78-8 ]
  • [ 60-34-4 ]
  • [ 119022-51-4 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1993, vol. 30, # 1, p. 49 - 54
[2] Patent: US4855442, 1989, A,
  • 4
  • [ 60-34-4 ]
  • [ 372-29-2 ]
  • [ 119022-51-4 ]
Reference: [1] ACS Chemical Neuroscience, 2017, vol. 8, # 12, p. 2746 - 2758
  • 5
  • [ 372-31-6 ]
  • [ 60-34-4 ]
  • [ 122431-37-2 ]
  • [ 119022-51-4 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1990, vol. 27, # 2, p. 243 - 245
[2] Journal of Heterocyclic Chemistry, 1990, vol. 27, # 2, p. 243 - 245
  • 6
  • [ 19968-10-6 ]
  • [ 77-78-1 ]
  • [ 119022-51-4 ]
Reference: [1] Journal of Fluorine Chemistry, 2019, p. 1 - 10
  • 7
  • [ 363-57-5 ]
  • [ 60-34-4 ]
  • [ 119022-51-4 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1993, vol. 30, # 1, p. 49 - 54
  • 8
  • [ 26717-84-0 ]
  • [ 60-34-4 ]
  • [ 119022-51-4 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1993, vol. 30, # 1, p. 49 - 54
  • 9
  • [ 153893-99-3 ]
  • [ 119022-51-4 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1993, vol. 30, # 1, p. 49 - 54
  • 10
  • [ 79424-03-6 ]
  • [ 60-34-4 ]
  • [ 122431-37-2 ]
  • [ 119022-51-4 ]
Reference: [1] Journal of Fluorine Chemistry, 1990, vol. 48, # 1, p. 123 - 131
[2] Journal of Fluorine Chemistry, 1990, vol. 48, # 1, p. 123 - 131
  • 11
  • [ 372-31-6 ]
  • [ 60-34-4 ]
  • [ 119022-51-4 ]
  • [ 128455-64-1 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1990, vol. 27, # 2, p. 243 - 245
  • 12
  • [ 113341-46-1 ]
  • [ 60-34-4 ]
  • [ 119022-51-4 ]
Reference: [1] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1988, vol. 37, # 2, p. 318 - 321[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1988, # 2, p. 399 - 402
  • 13
  • [ 60-34-4 ]
  • [ 122431-37-2 ]
  • [ 119022-51-4 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1993, vol. 30, # 1, p. 49 - 54
  • 14
  • [ 19968-10-6 ]
  • [ 77-78-1 ]
  • [ 119022-51-4 ]
Reference: [1] Journal of Fluorine Chemistry, 2019, p. 1 - 10
  • 15
  • [ 19968-10-6 ]
  • [ 77-78-1 ]
  • [ 122431-37-2 ]
  • [ 119022-51-4 ]
Reference: [1] Journal of Fluorine Chemistry, 2019, p. 1 - 10
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 119022-51-4 ]

Fluorinated Building Blocks

Chemical Structure| 672-45-7

[ 672-45-7 ]

2,4-Dihydroxy-6-trifluoromethylpyrimidine

Similarity: 0.56

Chemical Structure| 119083-00-0

[ 119083-00-0 ]

1-Methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

Similarity: 0.54

Chemical Structure| 741717-63-5

[ 741717-63-5 ]

Ethyl 1-phenyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate

Similarity: 0.53

Chemical Structure| 231285-86-2

[ 231285-86-2 ]

Ethyl 1-methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

Similarity: 0.52

Chemical Structure| 1204298-65-6

[ 1204298-65-6 ]

5-(Difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid

Similarity: 0.52

Amides

Chemical Structure| 59942-87-9

[ 59942-87-9 ]

Pyrazolo[1,5-a]pyridin-2(1H)-one

Similarity: 0.69

Chemical Structure| 1008-79-3

[ 1008-79-3 ]

1-Phenyl-1H-pyrazol-3(2H)-one

Similarity: 0.69

Chemical Structure| 4344-87-0

[ 4344-87-0 ]

5-Methyl-1H-pyrazol-3(2H)-one

Similarity: 0.63

Chemical Structure| 52867-35-3

[ 52867-35-3 ]

1-Methyl-1H-pyrazol-3(2H)-one

Similarity: 0.63

Chemical Structure| 52867-42-2

[ 52867-42-2 ]

Methyl 2-methyl-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylate

Similarity: 0.62

Trifluoromethyls

Chemical Structure| 672-45-7

[ 672-45-7 ]

2,4-Dihydroxy-6-trifluoromethylpyrimidine

Similarity: 0.56

Chemical Structure| 119083-00-0

[ 119083-00-0 ]

1-Methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

Similarity: 0.54

Chemical Structure| 741717-63-5

[ 741717-63-5 ]

Ethyl 1-phenyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate

Similarity: 0.53

Chemical Structure| 231285-86-2

[ 231285-86-2 ]

Ethyl 1-methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

Similarity: 0.52

Related Parent Nucleus of
[ 119022-51-4 ]

Pyrazoles

Chemical Structure| 1008-79-3

[ 1008-79-3 ]

1-Phenyl-1H-pyrazol-3(2H)-one

Similarity: 0.69

Chemical Structure| 4344-87-0

[ 4344-87-0 ]

5-Methyl-1H-pyrazol-3(2H)-one

Similarity: 0.63

Chemical Structure| 52867-35-3

[ 52867-35-3 ]

1-Methyl-1H-pyrazol-3(2H)-one

Similarity: 0.63

Chemical Structure| 52867-42-2

[ 52867-42-2 ]

Methyl 2-methyl-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylate

Similarity: 0.62

Chemical Structure| 56430-08-1

[ 56430-08-1 ]

1,5-Dimethyl-2-(p-tolyl)-1H-pyrazol-3(2H)-one

Similarity: 0.60