
 arylpyrazole, 26

 51 54  0  0  0  0  0  0  0  0999 V2000
    1.0542    0.3818    0.3635 C   0  0  0  0  0
    2.5303    0.2245    0.1581 C   0  0  0  0  0
    3.0292    0.5933   -1.0444 N   0  0  0  0  0
    4.3616    0.4317   -1.2345 C   0  0  0  0  0
    5.2390   -0.0789   -0.2817 C   0  0  0  0  0
    4.6980   -0.4453    0.9500 C   0  0  0  0  0
    3.3280   -0.3016    1.1712 C   0  0  0  0  0
    6.6716   -0.1711   -0.5558 C   0  0  0  0  0
    7.5730    0.8714   -0.7404 C   0  0  0  0  0
    8.8093    0.2388   -1.0120 C   0  0  0  0  0
    8.7215   -1.0883   -0.9096 N   0  0  0  0  0
    7.4167   -1.3518   -0.6372 N   0  0  0  0  0
    6.9356   -2.7063   -0.5966 C   0  0  0  0  0
    7.7808   -3.7846   -0.2942 C   0  0  0  0  0
    7.2554   -5.0826   -0.3558 C   0  0  0  0  0
    5.9273   -5.2777   -0.7093 C   0  0  0  0  0
    5.1492   -4.1674   -0.9707 C   0  0  0  0  0
    5.6172   -2.8984   -0.9124 N   0  0  0  0  0
    5.2690   -6.8594   -0.7974 Cl  0  0  0  0  0
    9.4073   -3.6726    0.2858 Cl  0  0  0  0  0
   10.1154    0.8837   -1.3770 C   0  0  0  0  0
   10.8544    1.1746   -0.1466 N   0  0  0  0  0
   12.1442    1.7969   -0.4175 C   0  0  0  0  0
   12.0464    3.2102   -0.9937 C   0  0  0  0  0
   13.4275    3.7795   -0.7178 C   0  0  0  0  0
   13.7572    3.2789    0.6821 C   0  0  0  0  0
   12.9540    1.9896    0.8720 C   0  0  0  0  0
    7.3205    2.3346   -0.6803 C   0  0  0  0  0
    0.6054    0.9506   -0.4583 H   0  0  0  0  0
    0.8518    0.9197    1.2947 H   0  0  0  0  0
    0.5741   -0.6011    0.4037 H   0  0  0  0  0
    4.7176    0.7428   -2.2132 H   0  0  0  0  0
    5.3311   -0.8399    1.7394 H   0  0  0  0  0
    2.8956   -0.5920    2.1234 H   0  0  0  0  0
    7.8827   -5.9382   -0.1153 H   0  0  0  0  0
    4.1022   -4.2585   -1.2449 H   0  0  0  0  0
    9.9105    1.7982   -1.9430 H   0  0  0  0  0
   10.6894    0.2106   -2.0256 H   0  0  0  0  0
   10.9940    0.2855    0.3383 H   0  0  0  0  0
   12.7318    1.1649   -1.0977 H   0  0  0  0  0
   11.2830    3.8001   -0.4712 H   0  0  0  0  0
   11.8130    3.2159   -2.0627 H   0  0  0  0  0
   14.1510    3.3802   -1.4385 H   0  0  0  0  0
   13.4495    4.8713   -0.7851 H   0  0  0  0  0
   14.8319    3.1179    0.8108 H   0  0  0  0  0
   13.4435    4.0181    1.4288 H   0  0  0  0  0
   13.6101    1.1305    1.0535 H   0  0  0  0  0
   12.3074    2.0914    1.7526 H   0  0  0  0  0
    6.3891    2.5653   -0.1559 H   0  0  0  0  0
    7.2615    2.7518   -1.6890 H   0  0  0  0  0
    8.1299    2.8428   -0.1430 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
 10 11  2  0  0  0
 10 21  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 20  1  0  0  0
 15 16  2  0  0  0
 15 35  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 36  1  0  0  0
 21 22  1  0  0  0
 21 37  1  0  0  0
 21 38  1  0  0  0
 22 23  1  0  0  0
 22 39  1  0  0  0
 23 27  1  0  0  0
 23 24  1  0  0  0
 23 40  1  0  0  0
 24 25  1  0  0  0
 24 41  1  0  0  0
 24 42  1  0  0  0
 25 26  1  0  0  0
 25 43  1  0  0  0
 25 44  1  0  0  0
 26 27  1  0  0  0
 26 45  1  0  0  0
 26 46  1  0  0  0
 27 47  1  0  0  0
 27 48  1  0  0  0
 28 49  1  0  0  0
 28 50  1  0  0  0
 28 51  1  0  0  0
M  END

>  <Chemical Name>
arylpyrazole, 26

>  <PubChem CID>
44143426

>  <Formula>
C21H23Cl2N5

>  <Molecular Weight>
416.350000

>  <IUPAC Name>
N-[[1-(3,5-dichloropyridin-2-yl)-4-methyl-5-(6-methylpyridin-3-yl)pyrazol-3-yl]methyl]cyclopentanamine

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=NC=C(C=C1)C2=C(C(=NN2C3=C(C=C(C=N3)Cl)Cl)CNC4CCCC4)C

>  <Isomeric SMILES>
CC1=NC=C(C=C1)C2=C(C(=NN2C3=C(C=C(C=N3)Cl)Cl)CNC4CCCC4)C

>  <InChI Std. ID>
InChI=1S/C21H23Cl2N5/c1-13-7-8-15(10-24-13)20-14(2)19(12-25-17-5-3-4-6-17)27-28(20)21-18(23)9-16(22)11-26-21/h7-11,17,25H,3-6,12H2,1-2H3

>  <InChI Key>
ALMZVCUSOYGRHT-UHFFFAOYSA-N

