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

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.7364    0.5922    0.3831 C   0  0  0  0  0
    2.2379    0.5831    0.1445 C   0  0  0  0  0
    2.8041    2.0015    0.0782 C   0  0  0  0  0
    4.3170    1.9843   -0.1466 C   0  0  0  0  0
    4.8712    3.3619   -0.2445 C   0  0  0  0  0
    5.1137    4.1806   -1.3244 C   0  0  0  0  0
    5.6557    5.3806   -0.7876 C   0  0  0  0  0
    5.7390    5.2990    0.5547 N   0  0  0  0  0
    5.2635    4.0806    0.8494 N   0  0  0  0  0
    6.0754    6.5556   -1.5559 C   0  0  0  0  0
    6.0118    6.6560   -2.7761 O   0  0  0  0  0
    6.5660    7.5884   -0.8275 O   0  0  0  0  0
    0.3513   -0.4320    0.4134 H   0  0  0  0  0
    0.2146    1.1278   -0.4166 H   0  0  0  0  0
    0.4937    1.0746    1.3355 H   0  0  0  0  0
    2.4494    0.0545   -0.7923 H   0  0  0  0  0
    2.7263    0.0235    0.9506 H   0  0  0  0  0
    2.5722    2.5344    1.0092 H   0  0  0  0  0
    2.3130    2.5549   -0.7325 H   0  0  0  0  0
    4.5485    1.4369   -1.0689 H   0  0  0  0  0
    4.8102    1.4444    0.6714 H   0  0  0  0  0
    4.9323    3.9596   -2.3677 H   0  0  0  0  0
    5.2344    3.8020    1.8250 H   0  0  0  0  0
    6.7859    8.2590   -1.5019 H   0  0  0  0  0
  1  2  1  0  0  0
  1 13  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2 16  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  4 21  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  9 23  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 24  1  0  0  0
M  END

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

>  <PubChem CID>
6485181

>  <Formula>
C8H12N2O2

>  <Molecular Weight>
168.196000

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

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCC1=CC(=NN1)C(=O)O

>  <Isomeric SMILES>
CCCCC1=CC(=NN1)C(=O)O

>  <InChI Std. ID>
InChI=1S/C8H12N2O2/c1-2-3-4-6-5-7(8(11)12)10-9-6/h5H,2-4H2,1H3,(H,9,10)(H,11,12)

>  <InChI Key>
ZJTXSGLJNBAMJS-UHFFFAOYSA-N

