
 6,6-Dimethyl-1,4,5,6-tetrahydrocyclopentapyrazole-3-carboxylic acid

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.9104   -0.0182    0.1835 C   0  0  0  0  0
    2.4325   -0.0045    0.0799 C   0  0  0  0  0
    2.9414    1.1954   -0.8288 C   0  0  0  0  0
    4.1042    0.6403   -1.7349 C   0  0  0  0  0
    3.8583   -0.8106   -1.6839 C   0  0  0  0  0
    2.9653   -1.1382   -0.7098 C   0  0  0  0  0
    2.8129   -2.4763   -0.7332 N   0  0  0  0  0
    3.5748   -3.0478   -1.6949 N   0  0  0  0  0
    4.2334   -2.0212   -2.2926 C   0  0  0  0  0
    5.1753   -2.2301   -3.3942 C   0  0  0  0  0
    5.4820   -3.2985   -3.9086 O   0  0  0  0  0
    5.7486   -1.0923   -3.8657 O   0  0  0  0  0
    3.0774    0.0542    1.4664 C   0  0  0  0  0
    0.4389   -0.0831   -0.8042 H   0  0  0  0  0
    0.5423    0.8911    0.6711 H   0  0  0  0  0
    0.5605   -0.8784    0.7659 H   0  0  0  0  0
    2.1302    1.5360   -1.4868 H   0  0  0  0  0
    3.2684    2.0623   -0.2444 H   0  0  0  0  0
    5.0770    0.8866   -1.2977 H   0  0  0  0  0
    4.0420    1.0516   -2.7459 H   0  0  0  0  0
    2.2319   -3.0737   -0.1535 H   0  0  0  0  0
    6.3267   -1.4393   -4.5755 H   0  0  0  0  0
    4.1716    0.0851    1.4045 H   0  0  0  0  0
    2.8101   -0.8250    2.0643 H   0  0  0  0  0
    2.7499    0.9451    2.0135 H   0  0  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  2 13  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  4 20  1  0  0  0
  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 21  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 22  1  0  0  0
 13 23  1  0  0  0
 13 24  1  0  0  0
 13 25  1  0  0  0
M  END

>  <Chemical Name>
6,6-Dimethyl-1,4,5,6-tetrahydrocyclopentapyrazole-3-carboxylic acid

>  <PubChem CID>
11845293

>  <Formula>
C9H12N2O2

>  <Molecular Weight>
180.207000

>  <IUPAC Name>
6,6-dimethyl-4,5-dihydro-1H-cyclopenta[c]pyrazole-3-carboxylic acid

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1(CCC2=C1NN=C2C(=O)O)C

>  <Isomeric SMILES>
CC1(CCC2=C1NN=C2C(=O)O)C

>  <InChI Std. ID>
InChI=1S/C9H12N2O2/c1-9(2)4-3-5-6(8(12)13)10-11-7(5)9/h3-4H2,1-2H3,(H,10,11)(H,12,13)

>  <InChI Key>
BIMCDANXJQCRMM-UHFFFAOYSA-N

