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[ CAS No. 39806-90-1 ] {[proInfo.proName]}

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Chemical Structure| 39806-90-1
Chemical Structure| 39806-90-1
Structure of 39806-90-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 39806-90-1 ]

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Product Details of [ 39806-90-1 ]

CAS No. :39806-90-1 MDL No. :MFCD05663860
Formula : C4H5IN2 Boiling Point : No data available
Linear Structure Formula :C3H2N2(CH3)I InChI Key :RSDRDHPLXWMTRJ-UHFFFAOYSA-N
M.W : 208.00 Pubchem ID :2734773
Synonyms :

Calculated chemistry of [ 39806-90-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.21
TPSA : 17.82 ?2

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) : -6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : 0.88
Log Po/w (WLOGP) : 1.02
Log Po/w (MLOGP) : 0.99
Log Po/w (SILICOS-IT) : 1.43
Consensus Log Po/w : 1.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.21
Solubility : 1.27 mg/ml ; 0.00613 mol/l
Class : Soluble
Log S (Ali) : -0.84
Solubility : 30.2 mg/ml ; 0.145 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.75
Solubility : 3.67 mg/ml ; 0.0177 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 39806-90-1 ]

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

Application In Synthesis of [ 39806-90-1 ]

* 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 [ 39806-90-1 ]

[ 39806-90-1 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 5952-93-2 ]
  • [ 39806-90-1 ]
  • [ 34091-53-7 ]
  • [ 34091-52-6 ]
  • methyl ester of 3,5-diiodo-1-methylpyrazole-4-carboxylic acid [ No CAS ]
  • 2
  • [ 39806-90-1 ]
  • [ 67-56-1 ]
  • [ 201230-82-2 ]
  • [ 5952-93-2 ]
  • 3
  • [ 39806-90-1 ]
  • [ 111-34-2 ]
  • [ 37687-18-6 ]
YieldReaction ConditionsOperation in experiment
2.4 g With 1,3-bis-(diphenylphosphino)propane; palladium diacetate; sodium carbonate; In butan-1-ol; for 4h;Inert atmosphere; Reflux; General procedure: Step 2: 1-[(1-methyl)-4-pyrazolyl]ethanone 1-methyl-4-iodopyrazole (10 g), vinyl-n-butyl ether (24 g), palladium acetate (396 mg), 1,3-bi(diphenyl phosphine)propane (988 mg), sodium carbonate (12.7 g) and n-butylalcohol (100 mL) were added in a round bottomed flask (250 mL). The mixture was refluxed under an argon atmosphere for 4 h, cooled to room temperature, filtrated and treated under reduced pressure to remove solvent thereof. The residue was purified by column chromatography (dichloromethane: methanol=50: 1) to get 1-[(1-methyl)-4-pyrazolyl]ethanone (2.4 g) as yellowish solid. 1H-NMR (300Hz, CDCl3) delta: 7.88 (s, 1H), 7.85 (s, 1H), 3.93 (s, 3H), 2,42 (s, 3H).
  • 4
  • [ 39806-90-1 ]
  • [ 156353-01-4 ]
  • [ 1104226-94-9 ]
YieldReaction ConditionsOperation in experiment
29.4% A solution of 4-iodo-1-methyl-1H-pyrazole (0.80 g, 3.9 mmol) in THF (7.04 g, 8.00 ml, 98 mmol) was cooled at 0 C. A solution of isopropylmagnesium chloride lithium chloride complex in THF (5.42 ml, 4.23 mmol, 0.78 molar) was added dropwise and the reaction was stifled for 1 hour. A solution of <strong>[156353-01-4]N-methoxy-N-methyltetrahydro-2H-pyran-4-carboxamide</strong> (0.733 g, 4.23 mmol) in THF (2 mL) was added dropwise. Cooling was removed after 15 min and reaction was then stirred for 2 hours. To the mixture was added 2 M HCl (20 mL) and it was extracted with AcOEt (3×25 mL). The combined organic phases were washed with brine, dried over MgSO4 and concentrated in vacuo. The crude product was purified by flash chromatography to yield (1-methyl-1H-pyrazol-4-yl)(tetrahydro-2H-pyran-4-yl)methanone (220 mg, 1.13 mmol, 29.4% yield). [0365] 1H NMR (600 MHz, CDCl3) delta 7.87 (s, 1H), 7.87 (s, 1H), 4.03 (ddd, J=11.4, 4.1, 2.4 Hz, 2H), 3.92 (s, 3H), 3.49 (td, J=11.7, 2.3 Hz, 211), 3.06 (tt, J=11.3, 3.8 Hz, 1H), 1.86 (dtd, J=13.8, 11.7, 4.4 Hz, 2H), 1.72 (ddd, J=13.4, 3.7, 2.0 Hz, 2H)
  • 5
  • [ 39806-90-1 ]
  • [ 5467-74-3 ]
  • [ 1191616-45-1 ]
YieldReaction ConditionsOperation in experiment
76% With tetrakis(triphenylphosphine) palladium(0); caesium carbonate; In 1,2-dimethoxyethane; water; at 90℃; for 0.116667h;Microwave irradiation; Inert atmosphere; General procedure: 4-Iodo-1-methyl-1H-pyrazole 1 (101 mg, 0.5 mmol) and phenylboronic 2 (59 mg, 0.5 mmol) were dissolved in DME (3 mL) and H2O (1.2 mL) in a microwave vial under a nitrogen atmosphere. Pd(PPh3)4 (2 mmol%, 11.6 mg) and Cs2CO3 (407.3 mg, 1.25 mmol) were added, and the reaction mixture was irradiated in a microwave apparatus at 90 C for 5-12 min. After the reaction mixture was cooled to ambient temperature, the product was concentrated, and the crude mixture was purified by silica gel column chromatography using petroleum ether/acetone as eluent to give the title compound.
  • 6
  • [ 39806-90-1 ]
  • [ 78191-00-1 ]
  • [ 37687-18-6 ]
YieldReaction ConditionsOperation in experiment
1-(1-Methyl-1H-pyrazol-4-yl)ethan-1-ol. To a resealable vial was added 4-iodo-1-methyl-1H-pyrazole (772 mg, 3.71 mmol), THF (6 mL), and the solution was cooled to 0 C. To this solution was added isopropylmagnesium chloride lithium chloride complex solution (3.42 mL, 4.45 mmol) and the reaction stirred for 30 min (complete disappearance of iodo-pyrazole as detected via LCMS) before cooling to -78 C and addition of N-methoxy-N-methylacetamide (1.18 mL, 11.13 mmol). The solution was stirred at -78 C for 1 h before removing the cold bath and warming to ambient temperature. The solution was diluted with EtOAc and quenched via the addition of 1N HCl. The layers were separated and the aqueous was extracted with EtOAc. The combined organics layer was washed with brine, dried over Na2SO4, filtered, and concentrated. The crude residue was taken up in MeOH and cooled to 0 C before addition of NaBH4 (281 mg, 7.42 mmol). The reaction was stirred while warming to ambient temperature and quenched when LCMS showed disappearance of starting material. This solution was then diluted with 1N HCl and EtOAc. The layers were separated and the aqueous was extracted with EtOAc (3X). The combined organic layer was washed with brine, dried over Na2SO4, filtered, and concentrated. The crude material was purified via silica gel chromatography (MeOH:DCM) to afford 1-(1-methyl-1H-pyrazol-4-yl)ethanol
  • 7
  • [ 39806-90-1 ]
  • [ 820971-67-3 ]
  • C13H19N3O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
15% Under N2, n-BuLi 1 .6M in hexane (6.2 mL; 9.92 mmol) was added at -70C to asolution of 4-iodo-1-methyl-1H-pyrazole (1.7 g; 8.17 mmol) in THF (35 mL). Thereaction mixture was stirred at -70C for 1 hour then, a solution of intermediate 73 (2 g;8.19 mmol) in THF (10 mL) was added drop wise. The reaction mixture was stirred at -70C for 2 hours, allowed to warm up to room temperature and stirred overnight. Thesolution was poured out into a mixture of ice-water and a saturated NH4C1 solution, then EtOAc was added. The organic layer was decanted, dried over MgSO4, filteredand evaporated to dryness. The residue was purified by chromatography over silica gel (irregular SiOH, 50g; mobile phase: gradient from 100% DCM, 0% MeOH to 98%DCM, 2% MeOH, 0.1% NH4OH). The pure fractions were collected and evaporated todryness yielding 320 mg (15%) of intermediate 89.
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