
 AC1NUOM1

 41 44  0  0  0  0  0  0  0  0999 V2000
    1.5401   -0.5960    1.4506 C   0  0  0  0  0
    2.3795    0.0959    2.4701 C   0  0  0  0  0
    2.4547   -0.2701    3.7246 N   0  0  0  0  0
    3.3206    0.6223    4.3237 N   0  0  0  0  0
    3.8382    1.6022    3.4896 C   0  0  0  0  0
    4.6192    2.4899    3.7621 O   0  0  0  0  0
    3.2226    1.2712    2.1858 C   0  0  0  0  0
    3.4046    1.8538    0.9938 C   0  0  0  0  0
    4.2365    2.9774    0.7365 C   0  0  0  0  0
    3.8356    4.2807    0.9046 C   0  0  0  0  0
    4.8830    5.0736    0.4964 N   0  0  0  0  0
    5.9131    4.3262    0.0248 N   0  0  0  0  0
    5.5573    3.0455    0.2139 C   0  0  0  0  0
    6.4792    1.9601   -0.1428 C   0  0  0  0  0
    7.3518    2.1085   -1.2332 C   0  0  0  0  0
    8.2380    1.0858   -1.5868 C   0  0  0  0  0
    8.2598   -0.0955   -0.8505 C   0  0  0  0  0
    7.4138   -0.2561    0.2433 C   0  0  0  0  0
    6.5350    0.7720    0.6002 C   0  0  0  0  0
    9.3436   -1.3583   -1.2846 Cl  0  0  0  0  0
    4.9501    6.4969    0.4908 C   0  0  0  0  0
    6.0877    7.1323   -0.0312 C   0  0  0  0  0
    6.1702    8.5265   -0.0510 C   0  0  0  0  0
    5.1229    9.2956    0.4515 C   0  0  0  0  0
    3.9918    8.6728    0.9757 C   0  0  0  0  0
    3.9007    7.2775    0.9969 C   0  0  0  0  0
    1.0119   -1.4378    1.9067 H   0  0  0  0  0
    2.1727   -0.9725    0.6423 H   0  0  0  0  0
    0.8045    0.1029    1.0430 H   0  0  0  0  0
    3.5514    0.5409    5.3072 H   0  0  0  0  0
    2.8922    1.4496    0.1248 H   0  0  0  0  0
    2.9093    4.6939    1.2714 H   0  0  0  0  0
    7.3493    3.0317   -1.8108 H   0  0  0  0  0
    8.9085    1.2230   -2.4308 H   0  0  0  0  0
    7.4417   -1.1693    0.8323 H   0  0  0  0  0
    5.9240    0.6380    1.4866 H   0  0  0  0  0
    6.9200    6.5531   -0.4274 H   0  0  0  0  0
    7.0548    9.0102   -0.4579 H   0  0  0  0  0
    5.1903   10.3803    0.4383 H   0  0  0  0  0
    3.1785    9.2753    1.3731 H   0  0  0  0  0
    3.0049    6.8377    1.4227 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 21  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 16 17  2  0  0  0
 16 34  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 35  1  0  0  0
 19 36  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 37  1  0  0  0
 23 24  2  0  0  0
 23 38  1  0  0  0
 24 25  1  0  0  0
 24 39  1  0  0  0
 25 26  2  0  0  0
 25 40  1  0  0  0
 26 41  1  0  0  0
M  END

>  <Chemical Name>
AC1NUOM1

>  <PubChem CID>
5508807

>  <Formula>
C20H15ClN4O

>  <Molecular Weight>
362.817000

>  <IUPAC Name>
(4Z)-4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1H-pyrazol-5-one

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=NNC(=O)C1=CC2=CN(N=C2C3=CC=C(C=C3)Cl)C4=CC=CC=C4

>  <Isomeric SMILES>
CC\1=NNC(=O)/C1=C\C2=CN(N=C2C3=CC=C(C=C3)Cl)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C20H15ClN4O/c1-13-18(20(26)23-22-13)11-15-12-25(17-5-3-2-4-6-17)24-19(15)14-7-9-16(21)10-8-14/h2-12H,1H3,(H,23,26)/b18-11-

>  <InChI Key>
BLBDYIMGUJUZCA-WQRHYEAKSA-N

