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[ CAS No. 42098-25-9 ] {[proInfo.proName]}

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Chemical Structure| 42098-25-9
Chemical Structure| 42098-25-9
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Product Details of [ 42098-25-9 ]

CAS No. :42098-25-9 MDL No. :MFCD21607270
Formula : C4H4ClN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :POXLZEWCWNUVDW-UHFFFAOYSA-N
M.W : 161.55 Pubchem ID :12344836
Synonyms :

Calculated chemistry of [ 42098-25-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.32
TPSA : 63.64 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) : -6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.12
Log Po/w (XLOGP3) : 1.02
Log Po/w (WLOGP) : 0.98
Log Po/w (MLOGP) : 0.33
Log Po/w (SILICOS-IT) : -0.97
Consensus Log Po/w : 0.49

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.79
Solubility : 2.63 mg/ml ; 0.0163 mol/l
Class : Very soluble
Log S (Ali) : -1.95
Solubility : 1.83 mg/ml ; 0.0113 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.78
Solubility : 26.6 mg/ml ; 0.164 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.87

Safety of [ 42098-25-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 42098-25-9 ]

* 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 [ 42098-25-9 ]

[ 42098-25-9 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 496807-97-7 ]
  • [ 42098-25-9 ]
  • [ 1338718-28-7 ]
YieldReaction ConditionsOperation in experiment
83% With diisopropylethylamine; In ethanol; at 130℃; for 1h;Microwave irradiation; Example 56 3,3-Difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)piperidine A mixture of 5-chloro-1-methyl-4-nitro-1H-pyrazole (0.1 g, 4.5 mmol), <strong>[496807-97-7]3,3-difluoropiperidine hydrochloride</strong> (0.14 g, 0.93 mmol) and DIPEA (0.5 mL, 2.8 mmol) in EtOH (3 mL) was heated at 130 C. in a microwave for 1 hr. Additional DIPEA (0.5 mL, 2.8 mmol) and <strong>[496807-97-7]3,3-difluoropiperidine hydrochloride</strong> (0.29 g, 1.8 mmol) were added and the mixture was heated at 130 C. in a microwave for 2 hr. The solvent was removed under reduced pressure and the crude product was purified via silica gel column chromatography (0-60% EtOAc/isohexane) to yield 3,3-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)piperidine as a yellow oil (127 mg, 83%). 1H NMR (400 MHz, CDCl3) delta 8.04 (s, 1H), 3.80 (s, 3H), 3.41-3.29 (m, 2H), 3.26-3.04 (m, 2H), 2.17-2.03 (m, 2H), 1.97-1.88 (m, 2H).
83% With N-ethyl-N,N-diisopropylamine; In ethanol; at 130℃; for 3h;Microwave irradiation; Example 56 3,3-Difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)piperidine A mixture of 5-chloro-1-methyl-4-nitro-1H-pyrazole from Example 1 (0.1 g, 4.5 mmol), <strong>[496807-97-7]3,3-difluoropiperidine hydrochloride</strong> (0.14 g, 0.93 mmol) and DIPEA (0.5 mL, 2.8 mmol) in EtOH (3 mL) was heated at 130 C. in a microwave for 1 hr. Additional DIPEA (0.5 mL, 2.8 mmol) and <strong>[496807-97-7]3,3-difluoropiperidine hydrochloride</strong> (0.29 g, 1.8 mmol) were added and the mixture was heated at 130 C. in a microwave for 2 hr. The solvent was removed under reduced pressure and the crude product was purified via silica gel column chromatography (0-60% EtOAc/isohexane) to yield 3,3-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)piperidine as a yellow oil (127 mg, 83%). 1H NMR (400 MHz, CDCl3) delta 8.04 (s, 1H), 3.80 (s, 3H), 3.41-3.29 (m, 2H), 3.26-3.04 (m, 2H), 2.17-2.03 (m, 2H), 1.97-1.88 (m, 2H).
  • 2
  • [ 42098-25-9 ]
  • [ 131922-05-9 ]
  • [ 1428576-51-5 ]
YieldReaction ConditionsOperation in experiment
99% With N-ethyl-N,N-diisopropylamine; In ethanol; at 140℃; for 5h; Step A. (+-)-1-(1-Methyl-4-nitro-1H-pyrazol-5-yl)-3-(trifluoromethyl)piperazine A mixture of (+-)-<strong>[131922-05-9]2-(trifluoromethyl)piperazine</strong> (1 g, 6.2 mmol), 5-chloro-1-methyl-4-nitro-1H-pyrazole (2.1 g, 13 mmol), DIPEA (2.4 g, 18.6 mmol) in EtOH (10 mL) was heated in a microwave oven at 140 C. for 5 hours. The reaction mixture was concentrated under reduced pressure to give a residue. The residue was purified by silica gel chromatography using DCM/MeOH (10:1) as eluting solvents to afford (+-)-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)-3-(trifluoromethyl)piperazine as a yellow oil (1.8 g, 99%). MS (ESI) m/z: 280 [M+H+].
  • 3
  • [ 42726-73-8 ]
  • [ 42098-25-9 ]
  • [ 1586043-69-7 ]
YieldReaction ConditionsOperation in experiment
92.7% With potassium carbonate; In dimethyl sulfoxide; at 75℃; for 3h;Inert atmosphere; Potassium carbonate (15.40 g, 111.42 mmol) was added in one portion to a stirred, RT solution of 5-chloro-l-methyl-4-nitro-pyrazole (6.0 g, 37.140 mmol) and tert-butyl methyl melonate (8.74 g, 50.139 mmol) in anhydrous DMSO (100 mL) under nitrogen. The mixture was heated at 75 °C for 3 hours before being cooled and allowed to stand at RT overnight. The mixture was poured into water (500 mL), acidified with 2N HC1 (80ml, PH 5) and extracted with EtOAc (2 x 250 mL, 2x200ml). The combined organics were dried (MgS04) and the solvent removed under reduced pressure. The residue was purified via silica gel chromatography (0 - 30percent EtOAc/heptane) to afford 1-tert-butyl 3-methyl 2-(l-methyl-4- nitro-lH-pyrazol-5-yl)malonate as a colorless solid (10.3g, 92.7percent).
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