
 MLS000579119

 40 42  0  0  0  0  0  0  0  0999 V2000
    1.0875    0.8588   -1.5555 C   0  0  0  0  0
    2.5142    0.8375   -1.4867 O   0  0  0  0  0
    3.0046    1.2747   -0.3108 C   0  0  0  0  0
    2.3823    1.6850    0.6501 O   0  0  0  0  0
    4.5103    1.1716   -0.3159 C   0  0  0  0  0
    5.1811    0.8641    0.7509 N   0  0  0  0  0
    6.5055    0.8999    0.3886 N   0  0  0  0  0
    6.6909    1.1244   -1.0494 C   0  0  0  0  0
    5.2911    1.4938   -1.5459 C   0  0  0  0  0
    7.6876    2.2147   -1.4196 C   0  0  0  0  0
    8.3935    2.1523   -2.6352 C   0  0  0  0  0
    9.2836    3.1635   -3.0030 C   0  0  0  0  0
    9.4778    4.2594   -2.1670 C   0  0  0  0  0
    8.7796    4.3475   -0.9655 C   0  0  0  0  0
    7.8877    3.3375   -0.5964 C   0  0  0  0  0
    7.0610   -0.1236   -1.6292 O   0  0  0  0  0
    7.5146    0.4228    1.2185 C   0  0  0  0  0
    8.6244    0.1176    0.7779 O   0  0  0  0  0
    7.2380    0.2252    2.6742 C   0  0  0  0  0
    7.9517   -0.7749    3.3518 C   0  0  0  0  0
    7.7147   -1.0191    4.7082 C   0  0  0  0  0
    6.7694   -0.2588    5.3939 C   0  0  0  0  0
    6.0792    0.7605    4.7426 C   0  0  0  0  0
    6.3253    1.0129    3.3895 C   0  0  0  0  0
    6.4548   -0.5776    7.0545 Cl  0  0  0  0  0
    0.7955    0.6825   -2.5942 H   0  0  0  0  0
    0.6879    1.8309   -1.2479 H   0  0  0  0  0
    0.6739    0.0579   -0.9352 H   0  0  0  0  0
    4.9602    0.8921   -2.3964 H   0  0  0  0  0
    5.1574    2.5596   -1.7596 H   0  0  0  0  0
    8.2565    1.3068   -3.3081 H   0  0  0  0  0
    9.8273    3.0925   -3.9417 H   0  0  0  0  0
   10.1745    5.0437   -2.4513 H   0  0  0  0  0
    8.9320    5.2028   -0.3120 H   0  0  0  0  0
    7.3545    3.4370    0.3469 H   0  0  0  0  0
    7.8621   -0.3783   -1.1273 H   0  0  0  0  0
    8.6889   -1.3753    2.8220 H   0  0  0  0  0
    8.2650   -1.8050    5.2183 H   0  0  0  0  0
    5.3451    1.3596    5.2754 H   0  0  0  0  0
    5.7864    1.8241    2.9075 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  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 17  1  0  0  0
  8  9  1  0  0  0
  8 16  1  0  0  0
  8 10  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 12 13  2  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 15  2  0  0  0
 14 34  1  0  0  0
 15 35  1  0  0  0
 16 36  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 37  1  0  0  0
 21 22  2  0  0  0
 21 38  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 39  1  0  0  0
 24 40  1  0  0  0
M  END

>  <Chemical Name>
MLS000579119

>  <PubChem CID>
2858902

>  <Formula>
C18H15ClN2O4

>  <Molecular Weight>
358.778000

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

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C18H15ClN2O4/c1-25-17(23)15-11-18(24,13-5-3-2-4-6-13)21(20-15)16(22)12-7-9-14(19)10-8-12/h2-10,24H,11H2,1H3

>  <InChI Key>
CNQJGOUWPQEPPO-UHFFFAOYSA-N

