3D structure for (4E)-N-(4-fluorophenyl)-4-[(phenylcarbonyl)imino]-4H-pyrazole-3-carboxamide (DB08137)

24864078
  -OEChem-10051721153D

37 39  0     0  0  0  0  0  0999 V2000
    6.8563   -2.4665   -0.0945 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6852   -0.4803   -0.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1305    1.7175    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0098    0.7137    0.0048 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6354    3.1071    0.0451 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173    0.9847    0.0240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828    3.9842    0.0528 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2387    1.8021    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346    1.8274    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346    0.6906    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257    0.1032   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614    3.1967    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0385   -0.6069    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4116    0.7051   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193   -1.2756   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9236    0.6140    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3081   -0.7767   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3704   -1.6959    0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5106   -2.1436   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0152   -0.2542   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9095   -2.0352   -0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718   -2.9544    0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8085   -1.6329   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2414   -3.1240    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127   -0.1709   -0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5751    3.4824    0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4336    3.6676    0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881    1.9636    0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461   -1.7452   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    1.6862    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8439    0.0572   -0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3978   -1.6058    1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3516   -3.2175   -0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0259    0.1430   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8977   -2.1678   -0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4557   -3.8010    1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7103   -4.1036    0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  2  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 28  1  0  0  0  0
  7 12  2  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
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  2  0  0  0  0
 16 30  1  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 18 22  2  0  0  0  0
 18 32  1  0  0  0  0
 19 23  2  0  0  0  0
 19 33  1  0  0  0  0
 20 23  1  0  0  0  0
 20 34  1  0  0  0  0
 21 24  2  0  0  0  0
 21 35  1  0  0  0  0
 22 24  1  0  0  0  0
 22 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08137

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CC=C(NC(=O)C2=NNC=C2NC(=O)C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H13FN4O2/c18-12-6-8-13(9-7-12)20-17(24)15-14(10-19-22-15)21-16(23)11-4-2-1-3-5-11/h1-10H,(H,19,22)(H,20,24)(H,21,23)

> <INCHI_KEY>
ZMWYSLJBNJUCRK-UHFFFAOYSA-N

> <FORMULA>
C17H13FN4O2

> <MOLECULAR_WEIGHT>
324.3091

> <EXACT_MASS>
324.102253885

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004754145232178882

> <JCHEM_AVERAGE_POLARIZABILITY>
31.43713114496982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-benzamido-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.989751681333333

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.113917835838437

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.32085426049417

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3191316618631498

> <JCHEM_POLAR_SURFACE_AREA>
86.88

> <JCHEM_REFRACTIVITY>
90.65680000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 (4E)-N-(4-fluorophenyl)-4-[(phenylcarbonyl)imino]-4H-pyrazole-3-carboxamide (DB08137)

Structure for (4E)-N-(4-fluorophenyl)-4-[(phenylcarbonyl)imino]-4H-pyrazole-3-carboxamide (DB08137)