Mrv1652304272019142D          

  7  7  0  0  0  0            999 V2000
    1.2788    1.6236    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
    0.7018    0.0000    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 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  2  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005956

> <DATABASE_NAME>
CDB

> <SMILES>
CCC1=CNN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H8N2/c1-2-5-3-6-7-4-5/h3-4H,2H2,1H3,(H,6,7)

> <INCHI_KEY>
IHNXHUNMFYXQCG-UHFFFAOYSA-N

> <FORMULA>
C5H8N2

> <MOLECULAR_WEIGHT>
96.133

> <EXACT_MASS>
96.068748266

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.490477982370745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-ethyl-1H-pyrazole

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
1.235419862333333

> <ALOGPS_LOGS>
0.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.701429260119404

> <JCHEM_PKA_STRONGEST_BASIC>
2.599276755834287

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
29.387600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-ethyl-1H-pyrazole

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005956

> <GENERIC_NAME>
4-ethylpyrazole

$$$$