
 MLS000123585

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.3955    1.0852    1.0480 C   0  0  0  0  0
    2.7541    0.6527    0.5514 C   0  0  0  0  0
    3.0465   -0.6182    0.1761 C   0  0  0  0  0
    4.4468   -0.9061   -0.2757 C   0  0  0  0  0
    4.8866   -2.0458   -0.4015 O   0  0  0  0  0
    5.1834    0.2335   -0.4575 N   0  0  0  0  0
    4.8149    1.4663    0.0367 C   0  0  0  0  0
    3.6565    1.7064    0.5380 N   0  0  0  0  0
    6.0018    2.3381   -0.0750 C   0  0  0  0  0
    6.9707    1.5237   -0.5209 C   0  0  0  0  0
    6.5309    0.2518   -0.8248 N   0  0  0  0  0
    6.1038    3.6759    0.3349 C   0  0  0  0  0
    6.2318    4.7808    0.6657 N   0  0  0  0  0
    2.1235   -1.8093    0.1988 C   0  0  0  0  0
    1.4428   -2.0579   -1.1294 C   0  0  0  0  0
    2.0453   -2.8777   -2.0947 C   0  0  0  0  0
    1.4244   -3.0994   -3.3253 C   0  0  0  0  0
    0.1983   -2.5009   -3.6071 C   0  0  0  0  0
   -0.4080   -1.6799   -2.6592 C   0  0  0  0  0
    0.2104   -1.4583   -1.4273 C   0  0  0  0  0
    0.7091    0.2604    1.2435 H   0  0  0  0  0
    0.9246    1.7458    0.3120 H   0  0  0  0  0
    1.4984    1.6396    1.9876 H   0  0  0  0  0
    8.0192    1.7587   -0.6553 H   0  0  0  0  0
    7.0777   -0.5180   -0.4305 H   0  0  0  0  0
    1.3609   -1.7101    0.9794 H   0  0  0  0  0
    2.6693   -2.7137    0.4992 H   0  0  0  0  0
    3.0047   -3.3516   -1.8930 H   0  0  0  0  0
    1.8996   -3.7395   -4.0642 H   0  0  0  0  0
   -0.2842   -2.6741   -4.5653 H   0  0  0  0  0
   -1.3640   -1.2116   -2.8788 H   0  0  0  0  0
   -0.2831   -0.8166   -0.7022 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  2  0  0  0
  2  8  1  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 10  2  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 10 24  1  0  0  0
 11 25  1  0  0  0
 12 13  3  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 28  1  0  0  0
 17 18  2  0  0  0
 17 29  1  0  0  0
 18 19  1  0  0  0
 18 30  1  0  0  0
 19 20  2  0  0  0
 19 31  1  0  0  0
 20 32  1  0  0  0
M  END

>  <Chemical Name>
MLS000123585

>  <PubChem CID>
754780

>  <Formula>
C15H12N4O

>  <Molecular Weight>
264.288000

>  <IUPAC Name>
6-benzyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C(=O)N2C(=N1)C(=CN2)C#N)CC3=CC=CC=C3

>  <Isomeric SMILES>
CC1=C(C(=O)N2C(=N1)C(=CN2)C#N)CC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C15H12N4O/c1-10-13(7-11-5-3-2-4-6-11)15(20)19-14(18-10)12(8-16)9-17-19/h2-6,9,17H,7H2,1H3

>  <InChI Key>
DGLODFBTANILDO-UHFFFAOYSA-N

