
 3-propyl-1H-pyrazole-5-carboxylic acid

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.6876    0.7652    1.1719 C   0  0  0  0  0
    3.1480    1.1760    1.2723 C   0  0  0  0  0
    3.8970    0.9030   -0.0324 C   0  0  0  0  0
    5.3322    1.2826    0.0731 C   0  0  0  0  0
    5.9971    2.4559   -0.2046 C   0  0  0  0  0
    7.3644    2.2053    0.0943 C   0  0  0  0  0
    7.5267    0.9419    0.5322 N   0  0  0  0  0
    6.2945    0.4155    0.5079 N   0  0  0  0  0
    8.4662    3.1625   -0.0432 C   0  0  0  0  0
    8.3483    4.3167   -0.4377 O   0  0  0  0  0
    9.6927    2.6981    0.3015 O   0  0  0  0  0
    1.1685    0.9785    2.1114 H   0  0  0  0  0
    1.5955   -0.3065    0.9690 H   0  0  0  0  0
    1.1800    1.3120    0.3711 H   0  0  0  0  0
    3.6183    0.6305    2.0998 H   0  0  0  0  0
    3.2059    2.2425    1.5229 H   0  0  0  0  0
    3.4327    1.4672   -0.8507 H   0  0  0  0  0
    3.8137   -0.1587   -0.2961 H   0  0  0  0  0
    5.5711    3.3792   -0.5732 H   0  0  0  0  0
    6.1802   -0.5485    0.8048 H   0  0  0  0  0
   10.2787    3.4632    0.1448 H   0  0  0  0  0
  1  2  1  0  0  0
  1 12  1  0  0  0
  1 13  1  0  0  0
  1 14  1  0  0  0
  2  3  1  0  0  0
  2 15  1  0  0  0
  2 16  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  3 18  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 19  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  8 20  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 21  1  0  0  0
M  END

>  <Chemical Name>
3-propyl-1H-pyrazole-5-carboxylic acid

>  <PubChem CID>
676464

>  <Formula>
C7H10N2O2

>  <Molecular Weight>
154.169000

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

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCC1=CC(=NN1)C(=O)O

>  <Isomeric SMILES>
CCCC1=CC(=NN1)C(=O)O

>  <InChI Std. ID>
InChI=1S/C7H10N2O2/c1-2-3-5-4-6(7(10)11)9-8-5/h4H,2-3H2,1H3,(H,8,9)(H,10,11)

>  <InChI Key>
QYPSYPPSHXDFLV-UHFFFAOYSA-N

