
 MLS000712366

 34 36  0  0  0  0  0  0  0  0999 V2000
    3.8212    1.8477   -4.0016 C   0  0  0  0  0
    4.6386    2.3240   -2.9786 C   0  0  0  0  0
    4.7218    1.6315   -1.7687 C   0  0  0  0  0
    3.9915    0.4491   -1.5717 C   0  0  0  0  0
    3.1695   -0.0165   -2.6098 C   0  0  0  0  0
    3.0876    0.6779   -3.8178 C   0  0  0  0  0
    4.0391   -0.2649   -0.2417 C   0  0  0  0  0
    4.4739   -1.6517   -0.3536 N   0  0  0  0  0
    5.7630   -2.1264   -0.3763 C   0  0  0  0  0
    5.6509   -3.4934   -0.2967 C   0  0  0  0  0
    4.2573   -3.7766   -0.2498 C   0  0  0  0  0
    3.5484   -2.6354   -0.2949 N   0  0  0  0  0
    3.5927   -5.0837   -0.1493 C   0  0  0  0  0
    2.1909   -5.1722   -0.1978 C   0  0  0  0  0
    1.5406   -6.4053   -0.0876 C   0  0  0  0  0
    2.2903   -7.5663    0.0727 C   0  0  0  0  0
    3.6808   -7.5049    0.1203 C   0  0  0  0  0
    4.3285   -6.2685    0.0091 C   0  0  0  0  0
    1.4171   -9.2349    0.2311 Br  0  0  0  0  0
    6.8617   -1.3423   -0.4441 N   0  0  0  0  0
    3.7509    2.3910   -4.9403 H   0  0  0  0  0
    5.2039    3.2418   -3.1204 H   0  0  0  0  0
    5.3520    2.0315   -0.9773 H   0  0  0  0  0
    2.5814   -0.9245   -2.4791 H   0  0  0  0  0
    2.4448    0.3080   -4.6123 H   0  0  0  0  0
    3.0450   -0.2541    0.2206 H   0  0  0  0  0
    4.7242    0.2304    0.4559 H   0  0  0  0  0
    6.4707   -4.1949   -0.2752 H   0  0  0  0  0
    1.5917   -4.2712   -0.3191 H   0  0  0  0  0
    0.4555   -6.4418   -0.1251 H   0  0  0  0  0
    4.2708   -8.4088    0.2471 H   0  0  0  0  0
    5.4136   -6.2524    0.0568 H   0  0  0  0  0
    7.7641   -1.7789   -0.6240 H   0  0  0  0  0
    6.8041   -0.4171   -0.8655 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  3  4  2  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 24  1  0  0  0
  6 25  1  0  0  0
  7  8  1  0  0  0
  7 26  1  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 10  2  0  0  0
  9 20  1  0  0  0
 10 11  1  0  0  0
 10 28  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 15 16  2  0  0  0
 15 30  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 31  1  0  0  0
 18 32  1  0  0  0
 20 33  1  0  0  0
 20 34  1  0  0  0
M  END

>  <Chemical Name>
MLS000712366

>  <PubChem CID>
693933

>  <Formula>
C16H14BrN3

>  <Molecular Weight>
328.213000

>  <IUPAC Name>
2-benzyl-5-(4-bromophenyl)pyrazol-3-amine

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1=CC=C(C=C1)CN2C(=CC(=N2)C3=CC=C(C=C3)Br)N

>  <Isomeric SMILES>
C1=CC=C(C=C1)CN2C(=CC(=N2)C3=CC=C(C=C3)Br)N

>  <InChI Std. ID>
InChI=1S/C16H14BrN3/c17-14-8-6-13(7-9-14)15-10-16(18)20(19-15)11-12-4-2-1-3-5-12/h1-10H,11,18H2

>  <InChI Key>
CKBWLLOYCRFXFT-UHFFFAOYSA-N

