N-[2-Chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-N′-[5-chlor...
C17H15Cl2N9O2
1832576-25-6 Copyright (C) 2025 ACS
 30 33  0  0  1  0  0  0  0  0999 V2000
    5.2436    2.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9099    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5772    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9099    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9109    3.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2447    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5783    3.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2447    6.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3900    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.9131    3.8500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2436    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9099    4.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5772    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9099    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4452    4.1442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5772    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436    6.9300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4452    6.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9120    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2456    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9120    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5794    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2456    6.9300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5794    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9131    6.9300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3199    6.3036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0740    8.4616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3504    7.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5804    8.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 20  1  0  0  0  0
  9 19  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
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 12 14  1  0  0  0  0
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 29 30  1  0  0  0  0
M  END
> <cas.rn>
1832576-25-6

> <ca.index.name>
Urea, N-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-N′-[5-chloro-6-(2H-1,2,3-triazol-2-yl)-3-pyridinyl]-

> <molecular.formula>
C17H15Cl2N9O2

> <smiles.canonical>
O=C(NC1=CN=C(C(Cl)=C1)N2N=CC=N2)NC=3C=NC4=CC(Cl)=NN4C3C(OC)C

> <smiles.isomeric>
[C@H](OC)(C)C=1N2C(N=CC1NC(NC=3C=C(Cl)C(=NC3)N4N=CC=N4)=O)=CC(Cl)=N2

> <molecular.weight>
448.27

> <density.predicted>
1.677±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
7.980±0.46    Most Acidic Temp: 25 °C

$$$$
