Mrv1652306031608492D          

 11 11  0  0  0  0            999 V2000
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -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 Cl  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
    0.9803   -0.1553    0.0000 N   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
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  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  3  2  0  0  0  0
 10  2  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045085

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1N=C(C)C(C(Cl)=O)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C6H6Cl2N2O/c1-3-4(6(8)11)5(7)10(2)9-3/h1-2H3

> <INCHI_KEY>
WIWMMJPXRWAZBB-UHFFFAOYSA-N

> <FORMULA>
C6H6Cl2N2O

> <MOLECULAR_WEIGHT>
193.03

> <EXACT_MASS>
191.9857182

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
17.05117083969547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-1,3-dimethyl-1H-pyrazole-4-carbonyl chloride

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.0424439276666664

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.115267738753767

> <JCHEM_POLAR_SURFACE_AREA>
34.89

> <JCHEM_REFRACTIVITY>
55.4735

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-1,3-dimethylpyrazole-4-carbonyl chloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
5-chloro-1,3-dimethyl-1H-pyrazole-4-carbonyl chloride

> <CAS>
27006-83-3

$$$$