1H-Pyrazole-3-carboxamide, 5-(2-ethoxyphenyl)-N-[(2E)-3-(methylsulfonyl)-2-pr...
C16H19N3O4S
3038542-51-4 Copyright (C) 2025 ACS
 24 25  0  0  0  0  0  0  0  0999 V2000
    3.0800    2.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2357    7.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6426    6.3835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0747    8.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8885    7.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2953    6.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5411    7.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9481    6.9411    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
   16.3549    6.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3218    5.5343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5744    8.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5251    6.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5251    4.0889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9898    6.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9898    4.5647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <cas.rn>
3038542-51-4

> <ca.index.name>
1H-Pyrazole-3-carboxamide, 5-(2-ethoxyphenyl)-N-[(2E)-3-(methylsulfonyl)-2-propen-1-yl]-

> <molecular.formula>
C16H19N3O4S

> <smiles.canonical>
O=C(NCC=CS(=O)(=O)C)C1=NNC(=C1)C=2C=CC=CC2OCC

> <smiles.isomeric>
O(CC)C1=C(C=CC=C1)C2=CC(C(NC/C=C/S(C)(=O)=O)=O)=NN2

> <molecular.weight>
349.41

> <boiling.point.predicted>
660.304±55.00 °C    Press: 760.00 Torr

> <density.predicted>
1.288±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
10.871±0.46    Most Acidic Temp: 25 °C

$$$$
