Mrv1652306031607172D          

 18 19  0  0  0  0            999 V2000
    4.2032    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    2.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  1  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 11  1  0  0  0  0
 14  2  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  2  0  0  0  0
 18 13  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043801

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(N=O)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N4O2/c1-9-11(14(2)13-18)12(17)16(15(9)3)10-7-5-4-6-8-10/h4-8H,1-3H3

> <INCHI_KEY>
PJVMURIFUSQEOU-UHFFFAOYSA-N

> <FORMULA>
C12H14N4O2

> <MOLECULAR_WEIGHT>
246.27

> <EXACT_MASS>
246.111675707

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.479826938104907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,5-dimethyl-4-[methyl(nitroso)amino]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
0.9990392723333332

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.41134772702139

> <JCHEM_POLAR_SURFACE_AREA>
56.22

> <JCHEM_REFRACTIVITY>
70.17339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,5-dimethyl-4-[methyl(nitroso)amino]-2-phenylpyrazol-3-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-(N-Nitroso-N-methyl)aminoantipyrin

> <CAS>
73829-38-6

$$$$