1H-Pyrazole-4-carboxamide, N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxop...
C19H14Cl2F2N4O2
3000549-26-5 Copyright (C) 2025 ACS
 29 31  0  0  1  0  0  0  0  0999 V2000
    6.4233    3.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6533    5.1046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9633    3.7710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4233    6.4383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6533    7.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4233    9.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9633    9.1057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6533   10.4394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091    1.6359    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8541    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.0433    9.1057    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.5833    6.4383    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1218    2.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6533    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8016    0.7700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2798    1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0914    3.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5850    3.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673    4.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546    4.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5368    6.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304    5.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9633    6.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7333    7.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7333    5.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2733    7.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2733    5.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0433    6.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 19  1  0  0  0  0
 10 23  1  0  0  0  0
 11 27  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <cas.rn>
3000549-26-5

> <cas.index.name>
1H-Pyrazole-4-carboxamide, N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-3-(4-chloro-2-fluorophenyl)-

> <molecular.formula>
C19H14Cl2F2N4O2

> <molecular.weight>
439.24

> <boiling.point.predicted>
732.640±60.00 °C    Press: 760.00 Torr

> <density.predicted>
1.493±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
9.353±0.10    Most Acidic Temp: 25 °C

$$$$
