
 Pyrazolone, 1

 48 50  0  0  0  0  0  0  0  0999 V2000
    3.7290   -2.2286    1.2185 C   0  0  0  0  0
    3.6302   -1.1852    0.1043 C   0  0  0  0  0
    2.3745   -1.4195   -0.7418 C   0  0  0  0  0
    3.7972    0.2318    0.6343 C   0  0  0  0  0
    2.8743    1.0782    1.1493 C   0  0  0  0  0
    3.6287    2.3535    1.4062 C   0  0  0  0  0
    3.1230    3.3988    1.7865 O   0  0  0  0  0
    4.9482    2.1422    1.0166 N   0  0  0  0  0
    5.0778    0.8223    0.5394 N   0  0  0  0  0
    6.2348    0.1359    1.1421 C   0  0  0  0  0
    5.7497    3.1942    0.5065 C   0  0  0  0  0
    6.4552    3.0577   -0.6950 C   0  0  0  0  0
    7.1802    4.1340   -1.2147 C   0  0  0  0  0
    7.2338    5.3430   -0.5231 C   0  0  0  0  0
    6.5591    5.4819    0.6863 C   0  0  0  0  0
    5.8148    4.4156    1.1932 C   0  0  0  0  0
    1.5433    0.8311    1.3946 N   0  0  0  0  0
    0.4820    1.6046    1.8109 C   0  0  0  0  0
   -0.5701    1.0240    2.0646 O   0  0  0  0  0
    0.6729    2.9479    1.8686 N   0  0  0  0  0
   -0.1568    3.9752    2.3456 C   0  0  0  0  0
   -1.4119    3.7817    2.9149 C   0  0  0  0  0
   -2.1321    4.8816    3.4012 C   0  0  0  0  0
   -1.6002    6.1689    3.3114 C   0  0  0  0  0
   -0.3517    6.3729    2.7375 C   0  0  0  0  0
    0.3650    5.2773    2.2589 C   0  0  0  0  0
   -2.4863    7.5127    3.9178 Cl  0  0  0  0  0
    4.7203   -2.2210    1.6826 H   0  0  0  0  0
    3.5674   -3.2367    0.8215 H   0  0  0  0  0
    2.9881   -2.0513    2.0043 H   0  0  0  0  0
    4.4663   -1.3692   -0.5862 H   0  0  0  0  0
    1.4762   -1.5468   -0.1320 H   0  0  0  0  0
    2.4874   -2.3401   -1.3271 H   0  0  0  0  0
    2.2080   -0.6004   -1.4491 H   0  0  0  0  0
    6.0283   -0.1210    2.1886 H   0  0  0  0  0
    7.1307    0.7658    1.1220 H   0  0  0  0  0
    6.4677   -0.7801    0.5914 H   0  0  0  0  0
    6.3991    2.1355   -1.2672 H   0  0  0  0  0
    7.6901    4.0327   -2.1690 H   0  0  0  0  0
    7.7959    6.1798   -0.9293 H   0  0  0  0  0
    6.6014    6.4201    1.2337 H   0  0  0  0  0
    5.2940    4.5469    2.1395 H   0  0  0  0  0
    1.2400   -0.1283    1.3049 H   0  0  0  0  0
    1.5840    3.2758    1.5721 H   0  0  0  0  0
   -1.8448    2.7906    3.0080 H   0  0  0  0  0
   -3.1062    4.7249    3.8562 H   0  0  0  0  0
    0.0752    7.3684    2.6641 H   0  0  0  0  0
    1.3483    5.4492    1.8227 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 17  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 14  2  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 15 41  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 47  1  0  0  0
 26 48  1  0  0  0
M  END

>  <Chemical Name>
Pyrazolone, 1

>  <PubChem CID>
24776341

>  <Formula>
C20H21ClN4O2

>  <Molecular Weight>
384.864000

>  <IUPAC Name>
1-(4-chlorophenyl)-3-(1-methyl-3-oxo-2-phenyl-5-propan-2-ylpyrazol-4-yl)urea

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)C1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)NC3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
CC(C)C1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)NC3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C20H21ClN4O2/c1-13(2)18-17(23-20(27)22-15-11-9-14(21)10-12-15)19(26)25(24(18)3)16-7-5-4-6-8-16/h4-13H,1-3H3,(H2,22,23,27)

>  <InChI Key>
PAEBEUZTAPIOIO-UHFFFAOYSA-N

