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[ CAS No. 502496-25-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 502496-25-5
Chemical Structure| 502496-25-5
Chemical Structure| 502496-25-5
Structure of 502496-25-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 502496-25-5 ]

CAS No. :502496-25-5 MDL No. :MFCD03094167
Formula : C6H7Cl2FN2 Boiling Point : -
Linear Structure Formula :- InChI Key :DDHOUQFXUDHPDU-UHFFFAOYSA-N
M.W : 197.04 Pubchem ID :44717381
Synonyms :

Calculated chemistry of [ 502496-25-5 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.58
TPSA : 38.05 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) : -5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.69
Log Po/w (WLOGP) : 2.8
Log Po/w (MLOGP) : 2.72
Log Po/w (SILICOS-IT) : 1.42
Consensus Log Po/w : 1.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.09
Solubility : 0.159 mg/ml ; 0.000805 mol/l
Class : Soluble
Log S (Ali) : -3.14
Solubility : 0.142 mg/ml ; 0.000722 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.97
Solubility : 0.209 mg/ml ; 0.00106 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 502496-25-5 ]

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 [ 502496-25-5 ]

* 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.

  • Downstream synthetic route of [ 502496-25-5 ]

[ 502496-25-5 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 502496-25-5 ]
  • C17H19NO4 [ No CAS ]
  • C21H16ClFN2O3 [ No CAS ]
  • 2
  • [ 328-42-7 ]
  • [ 64-17-5 ]
  • [ 502496-25-5 ]
  • [ 1138036-84-6 ]
YieldReaction ConditionsOperation in experiment
73.3% at 85℃; for 12h; 4.1.1. 5-methyl-1-(4-((N-methylsulfiiamoyl)methyl)phenyl)-1H-pyrazole-3-carboxylic acid (12a) General procedure: Step 2. To a solution of 8a (118 mg, 1 mmol) and 4-hydrazino-N-methylbenzenemethanesulfonamide hydrochloride (9, 252 mg, 1 mmol) in anhydrous ethanol (10 mL) was stirred at 85 °C overnight. The reaction was allowed to cool to room temperature and concentrated. The crude material was purified by Isolera Biotage LPLC (PE/EA = 30%) to give a mixture of methyl 5-methyl-1-(4-((N-methylsulflamoyl)methyl)phenyl)-1H-pyrazole-3-carboxylate (10a) and ethyl 5-methyl-1-(4-((N-methylsulflamoyl)methyl)phenyl)-1H-pyrazole-3-carboxylate (11a) as a white solid.
73.3% at 85℃; for 12h; 4.1.1. 5-methyl-1-(4-((N-methylsulfiiamoyl)methyl)phenyl)-1H-pyrazole-3-carboxylic acid (12a) General procedure: Step 2. To a solution of 8a (118 mg, 1 mmol) and 4-hydrazino-N-methylbenzenemethanesulfonamide hydrochloride (9, 252 mg, 1 mmol) in anhydrous ethanol (10 mL) was stirred at 85 °C overnight. The reaction was allowed to cool to room temperature and concentrated. The crude material was purified by Isolera Biotage LPLC (PE/EA = 30%) to give a mixture of methyl 5-methyl-1-(4-((N-methylsulflamoyl)methyl)phenyl)-1H-pyrazole-3-carboxylate (10a) and ethyl 5-methyl-1-(4-((N-methylsulflamoyl)methyl)phenyl)-1H-pyrazole-3-carboxylate (11a) as a white solid.
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