
 SMR000207614

 32 33  0  0  0  0  0  0  0  0999 V2000
    2.3317    0.9680    0.1331 C   0  0  0  0  0
    3.7057    0.4140    0.0424 C   0  0  0  0  0
    4.7621    1.2390    0.0664 N   0  0  0  0  0
    5.8208    0.4176   -0.0254 N   0  0  0  0  0
    5.4832   -0.9007   -0.1153 C   0  0  0  0  0
    4.1074   -0.9450   -0.0711 C   0  0  0  0  0
    3.2790   -2.1058   -0.1250 C   0  0  0  0  0
    3.7166   -3.3690   -0.2446 C   0  0  0  0  0
    2.7470   -4.4965   -0.2741 C   0  0  0  0  0
    1.5677   -4.3525    0.0281 O   0  0  0  0  0
    3.2734   -5.8398   -0.6320 C   0  0  0  0  0
    4.3170   -6.0089   -1.5518 C   0  0  0  0  0
    4.7843   -7.2915   -1.8468 C   0  0  0  0  0
    4.2046   -8.3964   -1.2333 C   0  0  0  0  0
    3.1532   -8.2464   -0.3344 C   0  0  0  0  0
    2.6826   -6.9649   -0.0380 C   0  0  0  0  0
    4.6997   -9.6262   -1.5497 O   0  0  0  0  0
    7.1516    0.9730   -0.0188 C   0  0  0  0  0
    2.3401    2.0626    0.1648 H   0  0  0  0  0
    1.8352    0.6081    1.0399 H   0  0  0  0  0
    1.7373    0.6617   -0.7335 H   0  0  0  0  0
    6.2379   -1.6690   -0.1957 H   0  0  0  0  0
    2.2036   -1.9387   -0.0636 H   0  0  0  0  0
    4.7710   -3.6043   -0.2993 H   0  0  0  0  0
    4.7640   -5.1618   -2.0642 H   0  0  0  0  0
    5.5935   -7.4299   -2.5588 H   0  0  0  0  0
    2.6896   -9.1049    0.1416 H   0  0  0  0  0
    1.8580   -6.8415    0.6614 H   0  0  0  0  0
    4.1980  -10.3007   -1.0620 H   0  0  0  0  0
    7.8841    0.1632   -0.0638 H   0  0  0  0  0
    7.2839    1.5428    0.9045 H   0  0  0  0  0
    7.2586    1.6221   -0.8914 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 18  1  0  0  0
  5  6  2  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 23  1  0  0  0
  8  9  1  0  0  0
  8 24  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 25  1  0  0  0
 13 14  2  0  0  0
 13 26  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 27  1  0  0  0
 16 28  1  0  0  0
 17 29  1  0  0  0
 18 30  1  0  0  0
 18 31  1  0  0  0
 18 32  1  0  0  0
M  END

>  <Chemical Name>
SMR000207614

>  <PubChem CID>
5865241

>  <Formula>
C14H14N2O2

>  <Molecular Weight>
242.278000

>  <IUPAC Name>
(E)-3-(1,3-dimethylpyrazol-4-yl)-1-(4-hydroxyphenyl)prop-2-en-1-one

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=NN(C=C1C=CC(=O)C2=CC=C(C=C2)O)C

>  <Isomeric SMILES>
CC1=NN(C=C1/C=C/C(=O)C2=CC=C(C=C2)O)C

>  <InChI Std. ID>
InChI=1S/C14H14N2O2/c1-10-12(9-16(2)15-10)5-8-14(18)11-3-6-13(17)7-4-11/h3-9,17H,1-2H3/b8-5+

>  <InChI Key>
ABAWOOLKLLGUCV-VMPITWQZSA-N

