3D structure for 4-(1h-Imidazol-4-Yl)-3-(5-Ethyl-2,4-Dihydroxy-Phenyl)-1h-Pyrazole (DB03749)

43P
  Mrv0541 02231217092D

20 22  0  0  0  0            999 V2000
   -0.9804   -0.1512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2659    0.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2659    1.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485    1.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485    2.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630    1.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775    1.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5920    1.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630    0.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485   -0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485   -0.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160   -1.4611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8610   -2.2457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0360   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189   -1.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035   -1.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6710   -1.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3384   -1.2061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835   -0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2585   -0.4215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03749

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=C(O)C=C(O)C(=C1)C1=NNC=C1C1=CNC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N4O2/c1-2-8-3-9(13(20)4-12(8)19)14-10(5-17-18-14)11-6-15-7-16-11/h3-7,19-20H,2H2,1H3,(H,15,16)(H,17,18)

> <INCHI_KEY>
ATORUNMAUREKMH-UHFFFAOYSA-N

> <FORMULA>
C14H14N4O2

> <MOLECULAR_WEIGHT>
270.2866

> <EXACT_MASS>
270.111675712

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.03897532113044627

> <JCHEM_AVERAGE_POLARIZABILITY>
27.639947396807504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-ethyl-6-[4-(1H-imidazol-4-yl)-1H-pyrazol-3-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
2.5759705713333325

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.061223456273677

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.736645167113373

> <JCHEM_PKA_STRONGEST_BASIC>
5.790928332031393

> <JCHEM_POLAR_SURFACE_AREA>
97.82000000000001

> <JCHEM_REFRACTIVITY>
75.8326

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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-(1h-Imidazol-4-Yl)-3-(5-Ethyl-2,4-Dihydroxy-Phenyl)-1h-Pyrazole (DB03749)

Structure for 4-(1h-Imidazol-4-Yl)-3-(5-Ethyl-2,4-Dihydroxy-Phenyl)-1h-Pyrazole (DB03749)