3D structure for 2-[4-(3-METHYL-1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE (DB08070)

16122634
  -OEChem-10051721143D

30 31  0     0  0  0  0  0  0999 V2000
    4.0726   -0.5036    0.2268 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2532    0.8027   -0.0326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7890   -0.5530    0.4056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773    0.3949   -0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055    0.2963   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6649    0.4467   -0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0379    0.2460   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5084    1.1715    0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4548   -0.4309   -1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1171    1.1221    0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634   -0.4802   -1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638   -0.8878    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3353   -0.5964    0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0068    1.2554   -0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704   -2.2837    0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0159    1.4532   -0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9762    0.2922   -1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601    1.8170    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9642   -1.0410   -1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871    1.7325    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4804   -1.1252   -1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542   -0.4252    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9914   -1.6025    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610    2.3029   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8918   -1.0763    0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498   -2.8048   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1661   -2.8349    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802   -2.3273    1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1267    0.3689    0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2007   -1.2151    1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 25  1  0  0  0  0
  2 14  2  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 12  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08070

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NNC=C1C1=CC=C(CCN)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N3/c1-9-12(8-14-15-9)11-4-2-10(3-5-11)6-7-13/h2-5,8H,6-7,13H2,1H3,(H,14,15)

> <INCHI_KEY>
ILTOXASLQDKYJW-UHFFFAOYSA-N

> <FORMULA>
C12H15N3

> <MOLECULAR_WEIGHT>
201.2676

> <EXACT_MASS>
201.126597495

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9984853259760581

> <JCHEM_AVERAGE_POLARIZABILITY>
23.158177306937308

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(3-methyl-1H-pyrazol-4-yl)phenyl]ethan-1-amine

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.4704549799999995

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.437929645315327

> <JCHEM_PKA_STRONGEST_BASIC>
9.769861431263534

> <JCHEM_POLAR_SURFACE_AREA>
54.7

> <JCHEM_REFRACTIVITY>
62.70150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e+00 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 2-[4-(3-METHYL-1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE (DB08070)

Structure for 2-[4-(3-METHYL-1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE (DB08070)