Mrv1652306031608212D          

 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
    0.5678    1.9393    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
   -0.1467    2.3518    0.0000 Cl  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
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044542

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H5ClF2N2O/c1-11-2-3(5(7)12)4(10-11)6(8)9/h2,6H,1H3

> <INCHI_KEY>
MZGPCLIDFPCPTI-UHFFFAOYSA-N

> <FORMULA>
C6H5ClF2N2O

> <MOLECULAR_WEIGHT>
194.57

> <EXACT_MASS>
194.0058468

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
15.153619016485276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carbonyl chloride

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
1.1380625606666666

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.05722242980626191

> <JCHEM_POLAR_SURFACE_AREA>
34.89

> <JCHEM_REFRACTIVITY>
50.806400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(difluoromethyl)-1-methylpyrazole-4-carbonyl chloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
3-(difluoromethyl)-1-methyl-1 H-pyrazole-4-carbonyl chloride

> <CAS>
141573-96-8

$$$$