3D structure for 4-Bromo-3-(5'-Carboxy-4'-Chloro-2'-Fluorophenyl)-1-Methyl-5-Trifluoromethyl-Pyrazol (DB03272)

448564
  -OEChem-10051720123D

28 29  0     0  0  0  0  0  0999 V2000
   -1.2597    0.4410    2.4699 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.2371   -1.0832    0.4680 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2120    0.7685    1.7381 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6659    1.5412   -0.2427 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9869   -0.5694    0.2005 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769   -2.7558    0.3742 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237    2.6058    0.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353    1.6781   -1.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4515   -0.1770   -1.3185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1481   -0.4339   -1.5218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070   -0.2619   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7542    0.1500   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8041   -0.4527   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662    0.1032    0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6769    0.6233   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1270    0.4690    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025   -1.7105    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686   -0.2644   -2.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482    0.4417   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6738   -1.8922    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468   -0.8160    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9221    1.5952   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882    1.6039   -0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8195   -0.5357   -3.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1124   -1.0329   -2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8435    0.7099   -2.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0458   -2.8787    0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2151    3.3784    0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 22  1  0  0  0  0
  7 28  1  0  0  0  0
  8 22  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 23  1  0  0  0  0
 17 20  2  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03272

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1N=C(C(Br)=C1C(F)(F)F)C1=CC(C(O)=O)=C(Cl)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C12H6BrClF4N2O2/c1-20-10(12(16,17)18)8(13)9(19-20)5-2-4(11(21)22)6(14)3-7(5)15/h2-3H,1H3,(H,21,22)

> <INCHI_KEY>
YNMHKERYELPEEF-UHFFFAOYSA-N

> <FORMULA>
C12H6BrClF4N2O2

> <MOLECULAR_WEIGHT>
401.539

> <EXACT_MASS>
399.92373062

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998705108748606

> <JCHEM_AVERAGE_POLARIZABILITY>
28.915823139993925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-chloro-4-fluorobenzoic acid

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
4.405113312666666

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1124411587210328

> <JCHEM_PKA_STRONGEST_BASIC>
0.6330475476398725

> <JCHEM_POLAR_SURFACE_AREA>
55.12

> <JCHEM_REFRACTIVITY>
85.47700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

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

3D structure for 4-Bromo-3-(5'-Carboxy-4'-Chloro-2'-Fluorophenyl)-1-Methyl-5-Trifluoromethyl-Pyrazol (DB03272)

Structure for 4-Bromo-3-(5'-Carboxy-4'-Chloro-2'-Fluorophenyl)-1-Methyl-5-Trifluoromethyl-Pyrazol (DB03272)