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

 25 26  0  0  0  0  0  0  0  0999 V2000
   -1.8647   -0.3817    0.2492 C   0  0  0  0  0
   -1.1355   -1.1681    1.1387 C   0  0  0  0  0
    0.2579   -1.1884    1.0723 C   0  0  0  0  0
    0.9363   -0.4257    0.1092 C   0  0  0  0  0
    0.1920    0.3629   -0.7795 C   0  0  0  0  0
   -1.2018    0.3850   -0.7074 C   0  0  0  0  0
    2.4454   -0.4712    0.0195 C   0  0  0  0  0
    2.9869   -1.7897   -0.4223 C   0  0  0  0  0
    4.1751   -2.4280   -0.1418 C   0  0  0  0  0
    4.1299   -3.6635   -0.8449 C   0  0  0  0  0
    2.9772   -3.7702   -1.5331 N   0  0  0  0  0
    2.3149   -2.6352   -1.2621 N   0  0  0  0  0
    5.1702   -4.6951   -0.8402 C   0  0  0  0  0
    6.2354   -4.6143   -0.2394 O   0  0  0  0  0
    4.8953   -5.8100   -1.5624 O   0  0  0  0  0
   -2.9502   -0.3646    0.3033 H   0  0  0  0  0
   -1.6522   -1.7666    1.8849 H   0  0  0  0  0
    0.8147   -1.8098    1.7717 H   0  0  0  0  0
    0.6914    0.9683   -1.5332 H   0  0  0  0  0
   -1.7720    1.0021   -1.3974 H   0  0  0  0  0
    2.8563   -0.2121    1.0037 H   0  0  0  0  0
    2.8039    0.3024   -0.6713 H   0  0  0  0  0
    4.9776   -2.0701    0.4896 H   0  0  0  0  0
    1.3923   -2.5061   -1.6680 H   0  0  0  0  0
    5.6857   -6.3673   -1.4325 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  2  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 19  1  0  0  0
  6 20  1  0  0  0
  7  8  1  0  0  0
  7 21  1  0  0  0
  7 22  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 23  1  0  0  0
 10 11  2  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 12 24  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 25  1  0  0  0
M  END

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

>  <PubChem CID>
11041813

>  <Formula>
C11H10N2O2

>  <Molecular Weight>
202.213000

>  <IUPAC Name>
5-benzyl-1H-pyrazole-3-carboxylic acid

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)CC2=CC(=NN2)C(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)CC2=CC(=NN2)C(=O)O

>  <InChI Std. ID>
InChI=1S/C11H10N2O2/c14-11(15)10-7-9(12-13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,12,13)(H,14,15)

>  <InChI Key>
YYEOXPLPYNYVRY-UHFFFAOYSA-N

