Mrv1652306031608502D          

 12 12  0  0  0  0            999 V2000
    1.4652   -0.8227    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
   -0.1467    2.3518    0.0000 O   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
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045117

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1C=C(C(O)=O)C(=N1)C(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C6H6F2N2O2/c1-10-2-3(6(11)12)4(9-10)5(7)8/h2,5H,1H3,(H,11,12)

> <INCHI_KEY>
RLOHOBNEYHBZID-UHFFFAOYSA-N

> <FORMULA>
C6H6F2N2O2

> <MOLECULAR_WEIGHT>
176.123

> <EXACT_MASS>
176.039733767

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.039487321670906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxylic acid

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
0.6047329156666665

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.336779001449044

> <JCHEM_PKA_STRONGEST_BASIC>
-0.07609125762083169

> <JCHEM_POLAR_SURFACE_AREA>
55.120000000000005

> <JCHEM_REFRACTIVITY>
46.9479

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
1H-Pyrazole-4-carboxylicacid, 3-(difluoromethyl)-1-methyl-

> <CAS>
176969-34-9

$$$$