Mrv1652304272019142D          

  7  7  0  0  0  0            999 V2000
    0.4718    1.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718   -1.4520    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
    0.2169   -0.6674    0.0000 C   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
   -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  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045158

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC(C)=NN1

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

> <INCHI_KEY>
SDXAWLJRERMRKF-UHFFFAOYSA-N

> <FORMULA>
C5H8N2

> <MOLECULAR_WEIGHT>
96.133

> <EXACT_MASS>
96.068748266

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.845159711597299

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dimethyl-1H-pyrazole

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
0.6083613000000001

> <ALOGPS_LOGS>
0.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.397333149259474

> <JCHEM_PKA_STRONGEST_BASIC>
4.015045247035306

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
29.4866

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.28e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1H-pyrazole, 3,5-dimethyl-

> <JCHEM_VEBER_RULE>
1

> <NAME>
3,5-dimethylpyrazole

> <CAS>
67-51-6

$$$$