
 BDBM67234

 43 45  0  0  0  0  0  0  0  0999 V2000
    0.8582   -0.1196    0.4092 C   0  0  0  0  0
    2.2810   -0.1151    0.4226 O   0  0  0  0  0
    2.8728    1.0604    0.0506 C   0  0  0  0  0
    2.3181    2.0024   -0.8170 C   0  0  0  0  0
    3.0174    3.1767   -1.1189 C   0  0  0  0  0
    4.2710    3.4147   -0.5464 C   0  0  0  0  0
    4.8404    2.4536    0.2949 C   0  0  0  0  0
    4.1450    1.2776    0.5822 C   0  0  0  0  0
    4.9757    4.6549   -0.7940 C   0  0  0  0  0
    4.5703    5.8824   -0.2962 C   0  0  0  0  0
    5.5401    6.7594   -0.6916 N   0  0  0  0  0
    6.5285    6.2081   -1.4072 N   0  0  0  0  0
    6.1876    4.9054   -1.5124 C   0  0  0  0  0
    7.0005    3.9639   -2.3034 C   0  0  0  0  0
    8.1628    4.1630   -2.6400 O   0  0  0  0  0
    6.2972    2.8457   -2.6632 O   0  0  0  0  0
    7.0146    1.9404   -3.5004 C   0  0  0  0  0
    3.3784    6.3420    0.4688 C   0  0  0  0  0
    3.2941    5.8133    1.8874 C   0  0  0  0  0
    2.4932    4.6941    2.1710 C   0  0  0  0  0
    2.4153    4.1745    3.4653 C   0  0  0  0  0
    3.1220    4.7852    4.4964 C   0  0  0  0  0
    3.9134    5.9019    4.2417 C   0  0  0  0  0
    4.0083    6.4075    2.9418 C   0  0  0  0  0
    3.0147    4.1543    6.0934 Cl  0  0  0  0  0
    3.4178    7.7708    0.4776 O   0  0  0  0  0
    0.5233   -1.0407    0.8952 H   0  0  0  0  0
    0.4727   -0.1256   -0.6144 H   0  0  0  0  0
    0.4534    0.7245    0.9781 H   0  0  0  0  0
    1.3510    1.8446   -1.2825 H   0  0  0  0  0
    2.5754    3.9026   -1.7970 H   0  0  0  0  0
    5.8164    2.6169    0.7455 H   0  0  0  0  0
    4.5896    0.5359    1.2419 H   0  0  0  0  0
    5.5579    7.7593   -0.5112 H   0  0  0  0  0
    6.3314    1.1366   -3.7909 H   0  0  0  0  0
    7.8550    1.5018   -2.9547 H   0  0  0  0  0
    7.3586    2.4418   -4.4107 H   0  0  0  0  0
    2.4693    6.0700   -0.0801 H   0  0  0  0  0
    1.9309    4.2035    1.3808 H   0  0  0  0  0
    1.8065    3.2941    3.6561 H   0  0  0  0  0
    4.4630    6.3799    5.0477 H   0  0  0  0  0
    4.6449    7.2716    2.7560 H   0  0  0  0  0
    2.7277    8.0542    1.1032 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  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 18  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 17 35  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 18 26  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 21 22  2  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 41  1  0  0  0
 24 42  1  0  0  0
 26 43  1  0  0  0
M  END

>  <Chemical Name>
BDBM67234

>  <PubChem CID>
91897666

>  <Formula>
C19H17ClN2O4

>  <Molecular Weight>
372.805000

>  <IUPAC Name>
methyl 5-[(4-chlorophenyl)-hydroxymethyl]-4-(4-methoxyphenyl)-1H-pyrazole-3-carboxylate

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2=C(NN=C2C(=O)OC)C(C3=CC=C(C=C3)Cl)O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C2=C(NN=C2C(=O)OC)C(C3=CC=C(C=C3)Cl)O

>  <InChI Std. ID>
InChI=1S/C19H17ClN2O4/c1-25-14-9-5-11(6-10-14)15-16(21-22-17(15)19(24)26-2)18(23)12-3-7-13(20)8-4-12/h3-10,18,23H,1-2H3,(H,21,22)

>  <InChI Key>
CPBULYPIENLSMT-UHFFFAOYSA-N

