
 MLS000684823

 40 42  0  0  0  0  0  0  0  0999 V2000
    1.2867    0.2799    1.3078 C   0  0  0  0  0
    2.6856    0.3000    1.0349 O   0  0  0  0  0
    3.0409    0.9680   -0.0781 C   0  0  0  0  0
    2.3239    1.4883   -0.9111 O   0  0  0  0  0
    4.5419    1.0413   -0.1716 C   0  0  0  0  0
    5.3052    1.0963    0.8781 N   0  0  0  0  0
    6.5911    1.1725    0.4066 N   0  0  0  0  0
    6.6625    1.0113   -1.0517 C   0  0  0  0  0
    5.2054    1.1425   -1.5017 C   0  0  0  0  0
    7.5451    2.0143   -1.7851 C   0  0  0  0  0
    8.1366    1.6722   -3.0170 C   0  0  0  0  0
    8.9315    2.5866   -3.7142 C   0  0  0  0  0
    9.1396    3.8597   -3.1928 C   0  0  0  0  0
    8.5539    4.2273   -1.9846 C   0  0  0  0  0
    7.7564    3.3134   -1.2885 C   0  0  0  0  0
   10.1176    4.9866   -4.0485 Cl  0  0  0  0  0
    7.0952   -0.3222   -1.3091 O   0  0  0  0  0
    7.6903    1.0191    1.2464 C   0  0  0  0  0
    8.8017    0.7185    0.8070 O   0  0  0  0  0
    7.5140    1.1746    2.7228 C   0  0  0  0  0
    8.3790    0.4648    3.5671 C   0  0  0  0  0
    8.2346    0.5607    4.9514 C   0  0  0  0  0
    7.2389    1.3623    5.5095 C   0  0  0  0  0
    6.3970    2.0966    4.6771 C   0  0  0  0  0
    6.5465    2.0174    3.2904 C   0  0  0  0  0
    9.3955   -0.4083    6.0852 Br  0  0  0  0  0
    1.0914   -0.5289    2.0175 H   0  0  0  0  0
    0.6949    0.0967    0.4050 H   0  0  0  0  0
    0.9942    1.2277    1.7731 H   0  0  0  0  0
    4.8725    0.3426   -2.1676 H   0  0  0  0  0
    4.9601    2.1216   -1.9271 H   0  0  0  0  0
    7.9857    0.6806   -3.4426 H   0  0  0  0  0
    9.3848    2.2971   -4.6586 H   0  0  0  0  0
    8.7159    5.2219   -1.5764 H   0  0  0  0  0
    7.3095    3.6290   -0.3478 H   0  0  0  0  0
    7.9435   -0.3865   -0.8253 H   0  0  0  0  0
    9.1560   -0.1664    3.1411 H   0  0  0  0  0
    7.1164    1.4258    6.5873 H   0  0  0  0  0
    5.6236    2.7283    5.1037 H   0  0  0  0  0
    5.8914    2.6174    2.6656 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 18  1  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  8 10  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 12 13  2  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 34  1  0  0  0
 15 35  1  0  0  0
 17 36  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 37  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 38  1  0  0  0
 24 25  2  0  0  0
 24 39  1  0  0  0
 25 40  1  0  0  0
M  END

>  <Chemical Name>
MLS000684823

>  <PubChem CID>
2884240

>  <Formula>
C18H14BrClN2O4

>  <Molecular Weight>
437.674000

>  <IUPAC Name>
methyl 1-(3-bromobenzoyl)-5-(4-chlorophenyl)-5-hydroxy-4H-pyrazole-3-carboxylate

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC(=O)C1=NN(C(C1)(C2=CC=C(C=C2)Cl)O)C(=O)C3=CC(=CC=C3)Br

>  <Isomeric SMILES>
COC(=O)C1=NN(C(C1)(C2=CC=C(C=C2)Cl)O)C(=O)C3=CC(=CC=C3)Br

>  <InChI Std. ID>
InChI=1S/C18H14BrClN2O4/c1-26-17(24)15-10-18(25,12-5-7-14(20)8-6-12)22(21-15)16(23)11-3-2-4-13(19)9-11/h2-9,25H,10H2,1H3

>  <InChI Key>
SQBIDZGSWLVWJR-UHFFFAOYSA-N

