3D structure for 3,5-DIMETHYL-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER (DB07051)

46937046
  -OEChem-10051720553D

35 36  0     0  0  0  0  0  0999 V2000
    3.0626    0.9504   -0.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601   -1.1704    0.6063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9042   -0.4850   -0.0624 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4732   -1.8310   -0.3910 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2620    0.2008    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947   -0.6796    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9033   -1.9392   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490   -0.0148   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927    1.6179    0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895   -3.2109   -0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826   -0.3647    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6409    1.0329   -0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1737   -0.6027    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9575    1.4928   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4902   -0.1429    0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8822    0.9048    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4184    1.3875    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5050    2.8539   -0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1396   -2.5543   -0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0541    1.9095    1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904    1.8470    1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828    2.2526   -0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050   -3.0558   -1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9076   -3.9509   -1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0111   -3.6358    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9340    1.4916   -1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766   -1.4178    1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2634    2.3067   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2101   -0.6004    1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9074    1.2624    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0613    0.7992   -0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7377    1.2432    1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5298    3.2222   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    3.4506    0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1699    3.0142   -1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
DB07051

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)C1=C(C)N([NH+]=C1C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O2/c1-4-18-14(17)13-10(2)15-16(11(13)3)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3/p+1

> <INCHI_KEY>
BUIZDUYEIRRDAV-UHFFFAOYSA-O

> <FORMULA>
C14H17N2O2

> <MOLECULAR_WEIGHT>
245.297

> <EXACT_MASS>
245.129002798

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
9.235205164700067e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
27.547444449579107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(ethoxycarbonyl)-3,5-dimethyl-1-phenyl-1H-pyrazol-2-ium

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
2.7502807330000008

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.965450559206871

> <JCHEM_POLAR_SURFACE_AREA>
45.370000000000005

> <JCHEM_REFRACTIVITY>
92.14690000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e-02 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 3,5-DIMETHYL-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER (DB07051)

Structure for 3,5-DIMETHYL-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER (DB07051)