Mrv1652304272018182D          

  8  8  0  0  0  0            999 V2000
   -1.1489    1.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.2169   -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  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005418

> <DATABASE_NAME>
CDB

> <SMILES>
CCN1C=CC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H10N2/c1-3-8-5-4-6(2)7-8/h4-5H,3H2,1-2H3

> <INCHI_KEY>
FSWUGFSHWYDKTO-UHFFFAOYSA-N

> <FORMULA>
C6H10N2

> <MOLECULAR_WEIGHT>
110.16

> <EXACT_MASS>
110.08439833

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.787530612989858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethyl-3-methyl-1H-pyrazole

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
0.8892839973333331

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.401487206668092

> <JCHEM_POLAR_SURFACE_AREA>
17.82

> <JCHEM_REFRACTIVITY>
44.3015

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-ethyl-3-methylpyrazole

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005418

> <GENERIC_NAME>
1-ethyl-3-methylpyrazole

$$$$