3D structure for 4-(4-fluoro-phenylazo)-5-imino-5H-pyrazol-3-ylamine (DB08667)

11840989
  -OEChem-11111916453D

23 24  0     0  0  0  0  0  0999 V2000
    5.5112    0.3964    0.0003 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0345   -0.4359    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151    0.6055   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3751    0.2017   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9950   -1.0252    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3368    2.3309   -0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244   -2.1842    0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2240   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997   -1.3135   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9368    1.0751    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538    0.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6788   -1.1039   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3159    1.2847    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869    0.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2788    1.0478   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6137   -1.1002    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167   -2.3308   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2881    1.9468    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759   -1.3985   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3574   -1.9518   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7122    2.2959    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3210    2.6204   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640   -2.9863    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  2  0  0  0  0
  6 22  1  0  0  0  0
  7 16  2  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08667

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CC=C(NN=C2C(=N)N=NC2=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H7FN6/c10-5-1-3-6(4-2-5)13-14-7-8(11)15-16-9(7)12/h1-4,11-13H

> <INCHI_KEY>
XCDRRKZJZOYQRS-UHFFFAOYSA-N

> <FORMULA>
C9H7FN6

> <MOLECULAR_WEIGHT>
218.195

> <EXACT_MASS>
218.071622412

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
19.799058492564203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
1.7087503439999998

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.284375339949848

> <JCHEM_PKA_STRONGEST_BASIC>
3.0659025033877914

> <JCHEM_POLAR_SURFACE_AREA>
96.81

> <JCHEM_REFRACTIVITY>
77.5271

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-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 4-(4-fluoro-phenylazo)-5-imino-5H-pyrazol-3-ylamine (DB08667)

Structure for 4-(4-fluoro-phenylazo)-5-imino-5H-pyrazol-3-ylamine (DB08667)