Mrv1652304272019142D          

  7  7  0  0  0  0            999 V2000
    0.4718    1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011530

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CNN=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C5H8N2/c1-4-3-6-7-5(4)2/h3H,1-2H3,(H,6,7)

> <INCHI_KEY>
VQTVFIMEENGCJA-UHFFFAOYSA-N

> <FORMULA>
C5H8N2

> <MOLECULAR_WEIGHT>
96.133

> <EXACT_MASS>
96.068748266

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.663216589267872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dimethyl-1H-pyrazole

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
0.9222213663333333

> <ALOGPS_LOGS>
0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.545491446302844

> <JCHEM_PKA_STRONGEST_BASIC>
3.55651535811841

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
29.3781

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dimethyl-1H-pyrazole

> <JCHEM_VEBER_RULE>
1

> <NAME>
4,5-Dimethyl-1H-pyrazole

> <CAS>
2820-37-3

$$$$