trans-N1-[5-Chloro-4-[5-(cyclopropylmethyl)-1-methyl-1H-pyrazol-4-yl]-2-pyrim...
C18H25ClN6
2079068-74-7 Copyright (C) 2025 ACS
 25 28  0  0  0  0  0  0  0  0999 V2000
    3.1865    5.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1557    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2357    5.3348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3958    5.3348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104    3.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104    1.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459    3.4373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459    1.8973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1557    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9257    4.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9257    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4657    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4657    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2357    2.6673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    6.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6913    6.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357    8.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7757    5.3348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5458    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0858    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0858    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8558    5.3348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  4 14  1  0  0  0  0
 20  4  1  1  0  0  0
 25  5  1  6  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  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 25  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <cas.rn>
2079068-74-7

> <cas.index.name>
1,4-Cyclohexanediamine, N1-[5-chloro-4-[5-(cyclopropylmethyl)-1-methyl-1H-pyrazol-4-yl]-2-pyrimidinyl]-, trans-

> <molecular.formula>
C18H25ClN6

> <molecular.weight>
360.88

> <boiling.point.predicted>
570.034±60.00 °C    Press: 760.00 Torr

> <density.predicted>
1.484±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
10.407±0.70    Most Basic Temp: 25 °C

$$$$
