Mrv1652306031606372D          

 14 14  0  0  0  0            999 V2000
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  2  0  0  0  0
 12  2  1  0  0  0  0
 12  4  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  2  0  0  0  0
 14  3  1  0  0  0  0
 14  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043130

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(=O)C1=CN(C)N=C1C(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C8H10F2N2O2/c1-3-14-8(13)5-4-12(2)11-6(5)7(9)10/h4,7H,3H2,1-2H3

> <INCHI_KEY>
MRQQMVMIANXDKC-UHFFFAOYSA-N

> <FORMULA>
C8H10F2N2O2

> <MOLECULAR_WEIGHT>
204.177

> <EXACT_MASS>
204.071033896

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.262137495355148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylate

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
1.3074349263333336

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.08122847100531794

> <JCHEM_POLAR_SURFACE_AREA>
44.120000000000005

> <JCHEM_REFRACTIVITY>
56.4656

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ethyl 3-difluoromethyl-1-methyl-4-pyrazole carboxylate

> <CAS>
141573-95-7

$$$$