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[ CAS No. 3920-38-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3920-38-5
Chemical Structure| 3920-38-5
Structure of 3920-38-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3920-38-5 ]

CAS No. :3920-38-5 MDL No. :MFCD00464263
Formula : C5H7N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :AKFKERAVXIGUNB-UHFFFAOYSA-N
M.W : 141.13 Pubchem ID :702892
Synonyms :

Calculated chemistry of [ 3920-38-5 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.28
TPSA : 63.64 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) : -6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.17
Log Po/w (XLOGP3) : 0.46
Log Po/w (WLOGP) : 0.64
Log Po/w (MLOGP) : 0.06
Log Po/w (SILICOS-IT) : -1.33
Consensus Log Po/w : 0.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.31
Solubility : 6.93 mg/ml ; 0.0491 mol/l
Class : Very soluble
Log S (Ali) : -1.36
Solubility : 6.09 mg/ml ; 0.0432 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.54
Solubility : 40.7 mg/ml ; 0.288 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.82

Safety of [ 3920-38-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3920-38-5 ]

* 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 [ 3920-38-5 ]
  • Downstream synthetic route of [ 3920-38-5 ]

[ 3920-38-5 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 6647-97-8 ]
  • [ 3920-38-5 ]
YieldReaction ConditionsOperation in experiment
68% With nitric acid In tetrahydrofuran; water at 20℃; for 3 h; General procedure: To iodopyrazole (1 mmol) dissolved in THF (10 mL), Fuajasite (250 mg) was added. Nitric acid (d 1.52 g/cm3, 10 mL) was added slowly and the mixture was stirred at room temperature for required time. The catalyst was recovered by filtration and the filtrate was extracted repeatedly with dichloromethane. The solvent was removed under vacuum to obtain nitropyrazole.
Reference: [1] Synthetic Communications, 2012, vol. 42, # 23, p. 3463 - 3471
[2] Russian Chemical Bulletin, 1996, vol. 45, # 11, p. 2581 - 2584
[3] Catalysis Communications, 2013, vol. 42, p. 35 - 39
  • 2
  • [ 694-48-4 ]
  • [ 3920-38-5 ]
YieldReaction ConditionsOperation in experiment
84% at 50 - 60℃; In a three-necked reaction flask equipped with a stirrer, 50 ml of acetic anhydride and 12.7 g of nitric acid were added,1,3-dimethylpyrazole 9.7 g of acetic anhydride in 10 ml was slowly added dropwise to the mixed acid,Add 50-60 degrees after the end of the reaction until the reaction is complete,Cooled to room temperature to add 100 grams of ice water,Filtered and dried to give 12 g of 4-nitro-1,3-dimethylpyrazole,LC purity 80percent, yield: 84percent.
Reference: [1] Catalysis Communications, 2012, vol. 19, p. 37 - 41
[2] Journal of Heterocyclic Chemistry, 2013, vol. 50, # 6, p. 1322 - 1327
[3] Patent: CN106674116, 2017, A, . Location in patent: Paragraph 0046
[4] Liebigs Annalen der Chemie, 1989, p. 545 - 550
[5] J. Gen. Chem. USSR (Engl. Transl.), 1980, vol. 50, # 9, p. 1705 - 1708[6] Zhurnal Obshchei Khimii, 1980, vol. 50, # 9, p. 2106 - 2109
[7] Journal fuer Praktische Chemie (Leipzig), 1927, vol. <2> 116, p. 93
  • 3
  • [ 5334-39-4 ]
  • [ 74-88-4 ]
  • [ 3920-38-5 ]
  • [ 3920-42-1 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1927, vol. <2> 116, p. 93
[2] Patent: WO2015/25197, 2015, A1, . Location in patent: Paragraph 000119
  • 4
  • [ 66971-55-9 ]
  • [ 3920-38-5 ]
Reference: [1] Synlett, 2008, # 9, p. 1279 - 1282
  • 5
  • [ 960502-51-6 ]
  • [ 3920-38-5 ]
Reference: [1] Synlett, 2008, # 9, p. 1279 - 1282
  • 6
  • [ 3920-38-5 ]
  • [ 64517-88-0 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1980, vol. 50, # 9, p. 1705 - 1708[2] Zhurnal Obshchei Khimii, 1980, vol. 50, # 9, p. 2106 - 2109
[3] Journal of Medicinal Chemistry, 2014, vol. 57, # 23, p. 10013 - 10030
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