Mrv1652304272019232D          

 14 15  0  0  0  0            999 V2000
    1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1571    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1571    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3724    1.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3724    2.8108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  4  7  2  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6 13  2  0  0  0  0
  7 12  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB006043

> <DATABASE_NAME>
CDB

> <SMILES>
C(CN1C=CC=N1)CC1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N3/c1(9-14-10-2-6-13-14)3-11-4-7-12-8-5-11/h2,4-8,10H,1,3,9H2

> <INCHI_KEY>
UELFUKVLOQBBRO-UHFFFAOYSA-N

> <FORMULA>
C11H13N3

> <MOLECULAR_WEIGHT>
187.246

> <EXACT_MASS>
187.110947431

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.71119204078255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-(1H-pyrazol-1-yl)propyl]pyridine

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.6411364339999994

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.706387202472825

> <JCHEM_POLAR_SURFACE_AREA>
30.71

> <JCHEM_REFRACTIVITY>
66.7731

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[3-(pyrazol-1-yl)propyl]pyridine

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB006043

> <GENERIC_NAME>
Pyridyl-butylpyrazole

$$$$