Mrv1652306031606432D          

 18 19  0  0  0  0            999 V2000
    4.1801    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701    2.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986    1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860    1.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    0.3532    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8576    0.7012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1276    2.8672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 14  5  2  0  0  0  0
 14 10  1  0  0  0  0
 15  9  2  0  0  0  0
 16  8  1  0  0  0  0
 16 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 11  2  0  0  0  0
 18  2  1  0  0  0  0
 18 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043229

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(=O)C1=CC(Br)=NN1C1=C(Cl)C=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H9BrClN3O2/c1-2-18-11(17)8-6-9(12)15-16(8)10-7(13)4-3-5-14-10/h3-6H,2H2,1H3

> <INCHI_KEY>
FQMUOIZSRNYHTL-UHFFFAOYSA-N

> <FORMULA>
C11H9BrClN3O2

> <MOLECULAR_WEIGHT>
330.57

> <EXACT_MASS>
328.956667

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
27.828233223405256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylate

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
3.294454783666667

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.39307570124362756

> <JCHEM_POLAR_SURFACE_AREA>
57.010000000000005

> <JCHEM_REFRACTIVITY>
72.49749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 5-bromo-2-(3-chloropyridin-2-yl)pyrazole-3-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ethyl 3-bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylate

> <CAS>
500011-92-7

$$$$