
 5-phenethyl-1H-pyrazole-3-carboxylic Acid

 28 29  0  0  0  0  0  0  0  0999 V2000
   -1.7738   -1.3064    0.1473 C   0  0  0  0  0
   -1.1854   -1.2147   -1.1127 C   0  0  0  0  0
    0.1576   -0.8546   -1.2331 C   0  0  0  0  0
    0.9237   -0.5798   -0.0922 C   0  0  0  0  0
    0.3239   -0.6792    1.1704 C   0  0  0  0  0
   -1.0196   -1.0389    1.2883 C   0  0  0  0  0
    2.3833   -0.2188   -0.2185 C   0  0  0  0  0
    3.2736   -1.4644   -0.1874 C   0  0  0  0  0
    4.7141   -1.1183   -0.3427 C   0  0  0  0  0
    5.6973   -0.8332    0.5783 C   0  0  0  0  0
    6.8790   -0.5975   -0.1775 C   0  0  0  0  0
    6.6272   -0.7241   -1.4947 N   0  0  0  0  0
    5.3269   -1.0416   -1.5615 N   0  0  0  0  0
    8.1985   -0.2660    0.3672 C   0  0  0  0  0
    8.4542   -0.1396    1.5585 O   0  0  0  0  0
    9.1848   -0.0973   -0.5477 O   0  0  0  0  0
   -2.8198   -1.5866    0.2403 H   0  0  0  0  0
   -1.7736   -1.4243   -2.0023 H   0  0  0  0  0
    0.6012   -0.7895   -2.2236 H   0  0  0  0  0
    0.8998   -0.4770    2.0708 H   0  0  0  0  0
   -1.4778   -1.1112    2.2712 H   0  0  0  0  0
    2.6609    0.4708    0.5897 H   0  0  0  0  0
    2.5393    0.3417   -1.1498 H   0  0  0  0  0
    2.9767   -2.1621   -0.9813 H   0  0  0  0  0
    3.1334   -2.0015    0.7596 H   0  0  0  0  0
    5.5981   -0.8018    1.6550 H   0  0  0  0  0
    4.9197   -1.1958   -2.4790 H   0  0  0  0  0
    9.9689    0.1080   -0.0035 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2 18  1  0  0  0
  3  4  2  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 20  1  0  0  0
  6 21  1  0  0  0
  7  8  1  0  0  0
  7 22  1  0  0  0
  7 23  1  0  0  0
  8  9  1  0  0  0
  8 24  1  0  0  0
  8 25  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 26  1  0  0  0
 11 12  2  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 13 27  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 28  1  0  0  0
M  END

>  <Chemical Name>
5-phenethyl-1H-pyrazole-3-carboxylic Acid

>  <PubChem CID>
11830866

>  <Formula>
C12H12N2O2

>  <Molecular Weight>
216.240000

>  <IUPAC Name>
5-(2-phenylethyl)-1H-pyrazole-3-carboxylic acid

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)CCC2=CC(=NN2)C(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)CCC2=CC(=NN2)C(=O)O

>  <InChI Std. ID>
InChI=1S/C12H12N2O2/c15-12(16)11-8-10(13-14-11)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,13,14)(H,15,16)

>  <InChI Key>
HHEBXMNODWRUEV-UHFFFAOYSA-N

