
 CHEMBL3663716

 46 49  0  0  0  0  0  0  0  0999 V2000
    0.0248   -0.5236    0.7745 C   0  0  0  0  0
    0.4116    0.7083    1.5701 C   0  0  0  0  0
    1.8767    0.7085    1.5476 N   0  0  0  0  0
    2.2517   -0.7040    1.7271 C   0  0  0  0  0
    1.1280   -1.5404    1.0936 C   0  0  0  0  0
    1.5524   -2.3399   -0.1204 C   0  0  0  0  0
    2.1045   -1.7211   -1.2484 C   0  0  0  0  0
    2.4396   -2.4696   -2.3780 C   0  0  0  0  0
    2.2452   -3.8550   -2.4028 C   0  0  0  0  0
    1.7205   -4.4826   -1.2758 C   0  0  0  0  0
    1.3748   -3.7301   -0.1454 C   0  0  0  0  0
    2.5788   -4.5164   -3.5981 N   0  0  0  0  0
    2.5838   -5.8713   -3.8594 C   0  0  0  0  0
    2.3707   -6.7627   -3.0476 O   0  0  0  0  0
    2.9372   -6.1758   -5.2256 C   0  0  0  0  0
    2.9239   -5.4277   -6.3862 C   0  0  0  0  0
    3.4706   -6.2561   -7.4036 C   0  0  0  0  0
    3.7523   -7.4704   -6.9050 N   0  0  0  0  0
    3.3869   -7.4057   -5.6136 N   0  0  0  0  0
    3.7504   -5.9033   -8.8010 C   0  0  0  0  0
    3.3514   -4.6653   -9.3308 C   0  0  0  0  0
    3.6573   -4.3161  -10.6488 C   0  0  0  0  0
    4.3651   -5.2024  -11.4573 C   0  0  0  0  0
    4.7639   -6.4428  -10.9510 C   0  0  0  0  0
    4.4553   -6.7901   -9.6302 C   0  0  0  0  0
    5.4967   -7.3520  -11.7827 C   0  0  0  0  0
    6.0921   -8.0750  -12.4669 N   0  0  0  0  0
   -0.9635   -0.8978    1.0617 H   0  0  0  0  0
   -0.0204   -0.2760   -0.2929 H   0  0  0  0  0
    0.0541    0.6367    2.6035 H   0  0  0  0  0
    0.0039    1.6245    1.1322 H   0  0  0  0  0
    2.1867    1.0073    0.6227 H   0  0  0  0  0
    3.2461   -0.9033    1.3145 H   0  0  0  0  0
    2.3023   -0.9115    2.8032 H   0  0  0  0  0
    0.7496   -2.2285    1.8617 H   0  0  0  0  0
    2.2654   -0.6459   -1.2672 H   0  0  0  0  0
    2.8528   -1.9479   -3.2373 H   0  0  0  0  0
    1.5492   -5.5544   -1.2470 H   0  0  0  0  0
    0.9535   -4.2480    0.7142 H   0  0  0  0  0
    2.9124   -3.9188   -4.3401 H   0  0  0  0  0
    2.5875   -4.4066   -6.4880 H   0  0  0  0  0
    3.5055   -8.2260   -5.0256 H   0  0  0  0  0
    2.7973   -3.9487   -8.7308 H   0  0  0  0  0
    3.3453   -3.3509  -11.0416 H   0  0  0  0  0
    4.6037   -4.9201  -12.4812 H   0  0  0  0  0
    4.7752   -7.7560   -9.2391 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8  9  2  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 38  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 18  2  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 25 46  1  0  0  0
 26 27  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL3663716

>  <PubChem CID>
71087892

>  <Formula>
C21H19N5O

>  <Molecular Weight>
357.417000

>  <IUPAC Name>
3-(3-cyanophenyl)-N-(4-pyrrolidin-3-ylphenyl)-1H-pyrazole-5-carboxamide

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CNCC1C2=CC=C(C=C2)NC(=O)C3=CC(=NN3)C4=CC=CC(=C4)C#N

>  <Isomeric SMILES>
C1CNCC1C2=CC=C(C=C2)NC(=O)C3=CC(=NN3)C4=CC=CC(=C4)C#N

>  <InChI Std. ID>
InChI=1S/C21H19N5O/c22-12-14-2-1-3-16(10-14)19-11-20(26-25-19)21(27)24-18-6-4-15(5-7-18)17-8-9-23-13-17/h1-7,10-11,17,23H,8-9,13H2,(H,24,27)(H,25,26)

>  <InChI Key>
ANHNUPJURXDJCB-UHFFFAOYSA-N

