4487
  -OEChem-04252407022D

 39 41  0     0  0  0  0  0  0999 V2000
    5.5202   -1.1177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4466    1.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.8087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.3965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    0.9514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6112    3.3784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    0.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -2.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -2.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411    1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -3.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -3.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -4.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0234    2.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100    4.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2045    4.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.5281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.3093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.7074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739    1.3158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    1.4530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    0.5869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4645    0.8866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -2.5865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -2.5865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -4.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -4.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -5.0165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0056    3.6523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2756    2.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9578    4.9629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5689    4.7936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 30  1  0  0  0  0
  6 21  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  2  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4487

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
511

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAQAAAAA8QAAAAAAAAAABwAAAHgAYAAAADAjBmgQ+wJLIEACoAjV3VACChCA1AiAa2CG4ZNgIYPrA1bGUIYhghADIyccYAQAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)pyridine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)-3-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)pyridine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)pyridine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)pyridine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-keto-1,5-dimethyl-2-phenyl-3-pyrazolin-4-yl)nicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16N4O2/c1-12-15(19-16(22)13-7-6-10-18-11-13)17(23)21(20(12)2)14-8-4-3-5-9-14/h3-11H,1-2H3,(H,19,22)

> <PUBCHEM_IUPAC_INCHIKEY>
BRZANEXCSZCZCI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
308.12732577

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
308.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C3=CN=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C3=CN=CC=C3

> <PUBCHEM_CACTVS_TPSA>
65.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.12732577

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  13  8
10  14  8
13  16  8
14  17  8
16  18  8
17  18  8
19  20  8
19  21  8
20  22  8
22  23  8
3  4  8
3  7  8
4  9  8
6  21  8
6  23  8
7  8  8
8  9  8

$$$$