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[ CAS No. 83725-05-7 ] {[proInfo.proName]}

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Chemical Structure| 83725-05-7
Chemical Structure| 83725-05-7
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Product Details of [ 83725-05-7 ]

CAS No. :83725-05-7 MDL No. :MFCD00114577
Formula : C6H9N3O Boiling Point : -
Linear Structure Formula :- InChI Key :LUFRABHJXNJTNZ-UHFFFAOYSA-N
M.W : 139.16 Pubchem ID :5246311
Synonyms :

Calculated chemistry of [ 83725-05-7 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 37.87
TPSA : 57.78 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) : -7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.3
Log Po/w (XLOGP3) : 0.13
Log Po/w (WLOGP) : 0.49
Log Po/w (MLOGP) : -0.43
Log Po/w (SILICOS-IT) : 0.89
Consensus Log Po/w : 0.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.02
Solubility : 13.2 mg/ml ; 0.0949 mol/l
Class : Very soluble
Log S (Ali) : -0.9
Solubility : 17.5 mg/ml ; 0.126 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.98
Solubility : 1.45 mg/ml ; 0.0104 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.62

Safety of [ 83725-05-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 83725-05-7 ]

* 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 [ 83725-05-7 ]
  • Downstream synthetic route of [ 83725-05-7 ]

[ 83725-05-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 31230-17-8 ]
  • [ 108-24-7 ]
  • [ 83725-05-7 ]
YieldReaction ConditionsOperation in experiment
43% With sodium hydrogencarbonate In water for 16 h; Reflux 4.1.1
N-(3-methyl-1H-pyrazol-5-yl)acetamide (2)
5-methyl-1H-pyrazol-3-amine (1) (10g, 103 mmol) was dissolved in 100 mL of distilled water, NaHCO3 (26g, 309 mmol) was slowly added.
Acetic anhydride (19.5 mL, 206 mmol) was then added dropwise and the resulting suspension was heated at reflux for 16 h (monitored by TLC).
Then, the mixture was allowed to cool down to RT, white crystals precipitated slowly.
The precipitate was collected, washed with water and dried to provide the desired product 2 (6.2g, 44 mmol, 43percent yield) without further purification. Mp: 210-211 °C; 1H NMR (400 MHz, DMSO‑d6) δ 11.92 (s, 1H), 10.19 (s, 1H), 6.24 (s, 1H), 2.17 (s, 3H), 1.96 (s, 3H).
Reference: [1] European Journal of Medicinal Chemistry, 2018, vol. 158, p. 428 - 441
  • 2
  • [ 31230-17-8 ]
  • [ 83725-05-7 ]
Reference: [1] Patent: US6118008, 2000, A,
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