Mrv0541 02231220342D          

 13 14  0  0  0  0            999 V2000
   15.9315  -11.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6459  -11.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6459  -12.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9315  -13.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2170  -12.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2170  -11.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9315  -10.7401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2640  -10.2551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5989  -10.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3440   -9.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5190   -9.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0340   -8.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3835  -10.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006240

> <DATABASE_NAME>
bmdb

> <SMILES>
CC1=CC(=O)N(N1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-7,11H,1H3

> <INCHI_KEY>
KZQYIMCESJLPQH-UHFFFAOYSA-N

> <FORMULA>
C10H10N2O

> <MOLECULAR_WEIGHT>
174.1992

> <EXACT_MASS>
174.079312952

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.553654761584852

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
1.276877759333333

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.266748606708767

> <JCHEM_PKA_STRONGEST_BASIC>
1.619044482553643

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
62.13500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-2-phenyl-1H-pyrazol-3-one

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0006240

> <GENERIC_NAME>
Demethylated antipyrine

> <SYNONYMS>
1-Phenyl-3-methyl-1H-4,5-dihydropyrazol-5-one; 1-Phenyl-3-methyl-2-pyrazolin-5-one; 1-Phenyl-3-methyl-5-oxopyrazole; 1-Phenyl-3-methyl-5-pyrazolinone; 1-Phenyl-3-methyl-5-pyrazolone; 2,4-Dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one; 3-Methyl-1-phenyl-1H-pyrazol-5-one; 3-Methyl-1-phenyl-2-pyrazolin-5-one; 3-Methyl-1-phenyl-2-pyrazoline-5-one; 3-Methyl-1-phenyl-4,5-dihydropyrazol-5-one; 3-Methyl-1-phenyl-4,5-dihydropyrazole-5-one; 3-Methyl-1-phenyl-5-pyrazolone; 3-Methyl-1-phenylpyrazol-5(4H)-one; 3-Methyl-1-phenylpyrazolin-5-one; 5-Methyl-2-phenyl-2H-pyrazol-3(4H)-one; 5-Methyl-2-phenylpyrazol-3-one; Edarabone; Edaravone; Methylphenylpyrazolone; Norantipyrine; Norphenazone

$$$$