3-(4-Chlorophenyl)-1-[[4-(1,1-dimethylethyl)phenyl]methyl]-N-hydroxy-1H-pyraz...
C21H22ClN3O2
1610022-76-8 Copyright (C) 2025 ACS
 27 29  0  0  0  0  0  0  0  0999 V2000
    5.8690    9.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    9.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    9.2271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127   11.0118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.3714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2248    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0291    9.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7991   11.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5692    9.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7991    8.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810    6.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7253    7.1568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2471    6.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0990    8.5638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673    8.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419    4.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1487    3.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960    3.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3098    2.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    2.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0638    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4091    9.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1791   11.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1791    8.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191   11.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191    8.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4891    9.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <cas.rn>
1610022-76-8

> <ca.index.name>
1H-Pyrazole-5-carboxamide, 3-(4-chlorophenyl)-1-[[4-(1,1-dimethylethyl)phenyl]methyl]-N-hydroxy-

> <molecular.formula>
C21H22ClN3O2

> <smiles.canonical>
O=C(NO)C1=CC(=NN1CC2=CC=C(C=C2)C(C)(C)C)C=3C=CC(Cl)=CC3

> <molecular.weight>
383.87

> <melting.point.experimental>
101-103 °C

> <density.predicted>
1.231±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
8.441±0.50    Most Acidic Temp: 25 °C

$$$$
