3D structure for 5-imino-4-(3-trifluoromethyl-phenylazo)-5H-pyrazol-3-ylamine (DB08666)

11840988
  -OEChem-11111916463D

26 27  0     0  0  0  0  0  0999 V2000
   -5.3678    0.0900   -0.0016 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2180    1.5760    1.0817 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1982    1.5630   -1.0928 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101    0.0389    0.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803   -0.7739    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1460    0.4547   -0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4884    1.5580    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6367   -1.8588   -0.0041 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2035    2.1983    0.0044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9894   -0.1683    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5957   -0.4945    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983    0.3596    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1779   -1.5504    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7840   -1.8766    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752   -2.4045    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1686    0.7444   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9010   -0.1372    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2790   -0.6252   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1281    1.3064    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5549    1.4379    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1756   -1.9806    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514   -2.5715    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2221   -3.4807    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858    1.0474    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6614   -1.9091   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    3.1281    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 18  2  0  0  0  0
  8 25  1  0  0  0  0
  9 19  2  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 15  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08666

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UWZUKULUSUBUOU-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
FC(F)(F)C1=CC(NN=C2C(=N)N=NC2=N)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H7F3N6/c11-10(12,13)5-2-1-3-6(4-5)16-17-7-8(14)18-19-9(7)15/h1-4,14-16H

> <INCHI_KEY>
UWZUKULUSUBUOU-UHFFFAOYSA-N

> <FORMULA>
C10H7F3N6

> <MOLECULAR_WEIGHT>
268.203

> <EXACT_MASS>
268.068428738

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
22.113600225960486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{2-[3-(trifluoromethyl)phenyl]hydrazin-1-ylidene}-4,5-dihydro-3H-pyrazole-3,5-diimine

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.4438968893333333

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.8123964261157335

> <JCHEM_PKA_STRONGEST_BASIC>
2.72563317329442

> <JCHEM_POLAR_SURFACE_AREA>
96.81

> <JCHEM_REFRACTIVITY>
83.2844

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biib021

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 5-imino-4-(3-trifluoromethyl-phenylazo)-5H-pyrazol-3-ylamine (DB08666)

Structure for 5-imino-4-(3-trifluoromethyl-phenylazo)-5H-pyrazol-3-ylamine (DB08666)