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[ CAS No. 203792-51-2 ] {[proInfo.proName]}

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Chemical Structure| 203792-51-2
Chemical Structure| 203792-51-2
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Product Details of [ 203792-51-2 ]

CAS No. :203792-51-2 MDL No. :MFCD28385667
Formula : C7H7N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :SFQLYURYSMMRQK-UHFFFAOYSA-N
M.W : 165.15 Pubchem ID :22716024
Synonyms :

Calculated chemistry of [ 203792-51-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.29
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.48
TPSA : 67.91 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : 0.47
Log Po/w (WLOGP) : 0.08
Log Po/w (MLOGP) : -0.58
Log Po/w (SILICOS-IT) : 0.15
Consensus Log Po/w : 0.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.34
Solubility : 7.61 mg/ml ; 0.0461 mol/l
Class : Very soluble
Log S (Ali) : -1.47
Solubility : 5.66 mg/ml ; 0.0343 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.95
Solubility : 18.5 mg/ml ; 0.112 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.15

Safety of [ 203792-51-2 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 203792-51-2 ]

* 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.

  • Downstream synthetic route of [ 203792-51-2 ]

[ 203792-51-2 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 203792-50-1 ]
  • [ 203792-51-2 ]
YieldReaction ConditionsOperation in experiment
100% With N-ethyl-N,N-diisopropylamine; trifluoroacetic anhydride In dichloromethane at -10 - 0℃; for 1.75h; b Methyl 1-Methyl-5-cyanopyrazole-3-carboxylate The product obtained in accordance with a) (1.5 g, 8.19 mmol) were [sic] taken up in dichloromethane (20 ml). Diisopropylethyl- amine (3.85 ml, 22.11 mmol) was added at -10° C., and a solution of trifluoroacetic anhydride (1.3 ml, 9.44 mmol) in dichloromethane (5 ml) was added dropwise at this temperature in the course of 45 minutes. Stirring was subsequently continued for 1 hour at 0° C. The batch was diluted with dichloromethane and washed 2× with saturated sodium hydrogen carbonate solution, 2× with 5% strength citric acid solution and 1× with saturated sodium chloride solution. After drying over sodium sulfate, the solvent was removed in a rotary evaporator. Yield: 1.35 g (100%)
  • 2
  • [ 203792-51-2 ]
  • [ 203792-52-3 ]
YieldReaction ConditionsOperation in experiment
100% With ammonia In methanol at -10 - 20℃; for 20h; c 1-Methyl-5-cyanopyrazole-3-carboxamide The product obtained in accordance with b) (1.35 g, 8.19 mmol) was introduced into methanol (50 ml) and cooled to -10° C. Ammonia was subsequently passed in in the course of 8 hours. After stirring for 12 hours at room temperature, reaction of the precursor had ended. The product which had precipitated was filtered off with suction, washed with cold methanol and dried in vacuo. Yield: 1.22 g (100%)
  • 3
  • [ 1222174-92-6 ]
  • copper(l) cyanide [ No CAS ]
  • [ 203792-51-2 ]
  • [ 203792-50-1 ]
YieldReaction ConditionsOperation in experiment
1: 40% 2: 28 mg In N,N-dimethyl-formamide at 140℃; for 12h; Sealed tube; 97.1 Step 1: Methyl 5-cyano-1-methyl-1H-pyrazole-3-carboxylate To a solution of methyl 5-bromo-1-methyl-1H-pyrazole-3-carboxylate (200 mg, 913.09 umol) in DMF (5 mL) was added CuCN (327.12 mg, 3.65 mmol). The mixture was stirred at 140 °C for 12 hrs in a sealed tube. The reaction mixture was concentrated and purified by silica gel column chromatography using a 0-30% EtOAc/petroleum ether gradient eluent to afford the title compound (60 mg, 40% yield) as a white solid and methyl 5- carbamoyl-1-methyl-1H-pyrazole-3-carboxylate (28 mg, 152.87 umol) as a pale yellow solid.
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