
 CHEMBL445149

 47 50  0  0  0  0  0  0  0  0999 V2000
    4.0044    6.6009    1.1056 C   0  0  0  0  0
    3.1785    5.4573    1.2903 O   0  0  0  0  0
    3.5463    4.3343    0.6020 C   0  0  0  0  0
    2.5184    3.4189    0.3789 C   0  0  0  0  0
    2.7653    2.2369   -0.3144 C   0  0  0  0  0
    4.0526    1.9554   -0.7751 C   0  0  0  0  0
    5.1084    2.8503   -0.5414 C   0  0  0  0  0
    4.8378    4.0436    0.1539 C   0  0  0  0  0
    6.4686    2.5599   -1.0201 C   0  0  0  0  0
    7.4984    3.3778   -0.7550 N   0  0  0  0  0
    8.5394    2.8814   -1.4612 N   0  0  0  0  0
    8.2669    1.6099   -1.9573 C   0  0  0  0  0
    6.9153    1.4340   -1.7652 C   0  0  0  0  0
    9.1923    0.6962   -2.4739 N   0  0  0  0  0
    8.8552   -0.6273   -2.9258 C   0  0  0  0  0
    7.7085   -1.0384   -2.8907 O   0  0  0  0  0
    9.9765   -1.4789   -3.3924 C   0  0  0  0  0
   11.1313   -0.9338   -3.9664 C   0  0  0  0  0
   12.1571   -1.7793   -4.3948 C   0  0  0  0  0
   12.0306   -3.1627   -4.2568 C   0  0  0  0  0
   10.8767   -3.7087   -3.6984 C   0  0  0  0  0
    9.8468   -2.8698   -3.2704 C   0  0  0  0  0
    9.7240    3.6489   -1.6209 C   0  0  0  0  0
   10.0633    4.5963   -0.6454 C   0  0  0  0  0
   11.2183    5.3647   -0.7932 C   0  0  0  0  0
   12.0164    5.2162   -1.9264 C   0  0  0  0  0
   11.6629    4.2996   -2.9158 C   0  0  0  0  0
   10.5203    3.5105   -2.7662 C   0  0  0  0  0
    3.5042    7.4525    1.5778 H   0  0  0  0  0
    4.1277    6.8332    0.0420 H   0  0  0  0  0
    4.9739    6.4730    1.5970 H   0  0  0  0  0
    1.5157    3.6364    0.7389 H   0  0  0  0  0
    1.9542    1.5363   -0.4953 H   0  0  0  0  0
    4.2049    1.0237   -1.3125 H   0  0  0  0  0
    5.6540    4.7328    0.3489 H   0  0  0  0  0
    6.3149    0.5908   -2.0630 H   0  0  0  0  0
   10.1702    0.9530   -2.4070 H   0  0  0  0  0
   11.2468    0.1342   -4.1262 H   0  0  0  0  0
   13.0550   -1.3668   -4.8498 H   0  0  0  0  0
   12.8302   -3.8185   -4.5962 H   0  0  0  0  0
   10.7780   -4.7880   -3.6024 H   0  0  0  0  0
    8.9473   -3.3098   -2.8415 H   0  0  0  0  0
    9.4489    4.7340    0.2437 H   0  0  0  0  0
   11.4898    6.0897   -0.0283 H   0  0  0  0  0
   12.9036    5.8348   -2.0478 H   0  0  0  0  0
   12.2674    4.2260   -3.8183 H   0  0  0  0  0
   10.2342    2.8673   -3.5945 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  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 35  1  0  0  0
  9 13  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 23  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 21 22  2  0  0  0
 21 41  1  0  0  0
 22 42  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 43  1  0  0  0
 25 26  2  0  0  0
 25 44  1  0  0  0
 26 27  1  0  0  0
 26 45  1  0  0  0
 27 28  2  0  0  0
 27 46  1  0  0  0
 28 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL445149

>  <PubChem CID>
11717640

>  <Formula>
C23H19N3O2

>  <Molecular Weight>
369.424000

>  <IUPAC Name>
N-[5-(3-methoxyphenyl)-2-phenylpyrazol-3-yl]benzamide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=CC=CC(=C1)C2=NN(C(=C2)NC(=O)C3=CC=CC=C3)C4=CC=CC=C4

>  <Isomeric SMILES>
COC1=CC=CC(=C1)C2=NN(C(=C2)NC(=O)C3=CC=CC=C3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C23H19N3O2/c1-28-20-14-8-11-18(15-20)21-16-22(24-23(27)17-9-4-2-5-10-17)26(25-21)19-12-6-3-7-13-19/h2-16H,1H3,(H,24,27)

>  <InChI Key>
AOYKTDCRRAIYDY-UHFFFAOYSA-N

