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

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.0081   -0.4260    1.1583 C   0  0  0  0  0
    2.7195    0.0186   -0.1198 C   0  0  0  0  0
    1.8532   -0.2639   -1.3474 C   0  0  0  0  0
    3.0914    1.4676   -0.0507 C   0  0  0  0  0
    2.3429    2.6153    0.0997 C   0  0  0  0  0
    3.2719    3.6905    0.0916 C   0  0  0  0  0
    4.5271    3.2264   -0.0570 N   0  0  0  0  0
    4.3872    1.8959   -0.1397 N   0  0  0  0  0
    2.9445    5.1131    0.2249 C   0  0  0  0  0
    1.8134    5.5632    0.3605 O   0  0  0  0  0
    4.0003    5.9643    0.1905 O   0  0  0  0  0
    2.6339   -0.2429    2.0389 H   0  0  0  0  0
    1.7831   -1.4972    1.1236 H   0  0  0  0  0
    1.0640    0.1109    1.3040 H   0  0  0  0  0
    3.6359   -0.5790   -0.2148 H   0  0  0  0  0
    0.9025    0.2797   -1.3057 H   0  0  0  0  0
    1.6260   -1.3327   -1.4233 H   0  0  0  0  0
    2.3673    0.0359   -2.2676 H   0  0  0  0  0
    1.2689    2.6869    0.2028 H   0  0  0  0  0
    5.2246    1.3347   -0.2575 H   0  0  0  0  0
    3.5875    6.8433    0.2922 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  4  1  0  0  0
  2  3  1  0  0  0
  2 15  1  0  0  0
  3 16  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>
5-isopropyl-1H-pyrazole-3-carboxylic acid

>  <PubChem CID>
776421

>  <Formula>
C7H10N2O2

>  <Molecular Weight>
154.169000

>  <IUPAC Name>
5-propan-2-yl-1H-pyrazole-3-carboxylic acid

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)C1=CC(=NN1)C(=O)O

>  <Isomeric SMILES>
CC(C)C1=CC(=NN1)C(=O)O

>  <InChI Std. ID>
InChI=1S/C7H10N2O2/c1-4(2)5-3-6(7(10)11)9-8-5/h3-4H,1-2H3,(H,8,9)(H,10,11)

>  <InChI Key>
CHWXKAHFWLSLOQ-UHFFFAOYSA-N

