45791612
  -OEChem-06192423212D

 25 25  0     0  0  0  0  0  0999 V2000
    2.0000    1.5950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    2.2130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974    0.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064    0.8748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    0.5657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -0.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634   -1.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884    0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634   -2.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    1.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6974    1.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    1.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5868   -0.6054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9854   -1.2956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6740   -1.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755   -0.6304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4434   -2.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634   -2.8330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6834   -2.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    2.3274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084   -0.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0618    2.3274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546    0.5441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342    0.3784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45791612

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
177

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAEAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgIYAAAACAPBkkQ/sJLIAACqADN3dACQBAMBggAdUCA4ZBDAAIBASEBEhAgYHQLAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-(2-propylpyrazol-3-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-(2-propyl-3-pyrazolyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-(2-propylpyrazol-3-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-(2-propylpyrazol-3-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-(2-propylpyrazol-3-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-(2-propylpyrazol-3-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H12ClN3O/c1-2-5-12-7(3-4-10-12)11-8(13)6-9/h3-4H,2,5-6H2,1H3,(H,11,13)

> <PUBCHEM_IUPAC_INCHIKEY>
VGFIIMADDPCLFZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
201.0668897

> <PUBCHEM_MOLECULAR_FORMULA>
C8H12ClN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
201.65

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN1C(=CC=N1)NC(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN1C(=CC=N1)NC(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
46.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
201.0668897

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
3  4  8
3  8  8
4  11  8
8  10  8

$$$$
