Marvin  12110913222D          

 17 18  0  0  0  0            999 V2000
   14.3277  -17.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0422  -17.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7566  -17.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7567  -16.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0422  -16.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3277  -16.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0423  -15.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3748  -14.8723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7097  -14.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4548  -14.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6298  -14.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5866  -15.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1544  -13.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4904  -15.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9396  -13.4204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6063  -12.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7656  -13.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <ID>
CHEBI:160246

> <NAME>
aminophenazone

> <DEFINITION>
A  pyrazolone  that is 1,2-dihydro-3H-pyrazol-3-one substituted by a dimethylamino group at position 4, methyl groups at positions 1 and 5 and a phenyl group at position 2. It exhibits analgesic, anti-inflammatory, and antipyretic properties.

> <STAR>
3

> <SYNONYM>
Dipyrine; Dimethylaminophenyldimethylpyrazolone; Dimethylaminophenazone; Dimethylaminophenazon; Dimethylaminoazophene; Dimethylaminoantipyrine; Aminopyrine; Aminophenazon; Aminofenazone; 4-Dimethylaminophenazone; 4-Dimethylaminoantipyrine; 4-Dimethylamino-2,3-dimethyl-1-phenyl-5-pyrazolone; 4-Dimethylamino-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one; 4-Dimethylamino-1-phenyl-2,3-dimethylpyrazolone; 4-(Dimethylamino)antipyrine; 4-(Dimethylamino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one; 4-(Dimethylamino)-1,2-dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one; 3-Keto-1,5-dimethyl-4-dimethylamino-2-phenyl-2,3-dihydropyrazole; 2,3-Dimethyl-4-dimethylamino-1-phenyl-5-pyrazolone; 1-Phenyl-2,3-dimethyl-4-dimethylaminopyrazol-5-one; 1-Phenyl-2,3-dimethyl-4-(dimethylamino)-5-pyrazolone; 1,5-Dimethyl-4-dimethylamino-2-phenyl-3-pyrazolone; (Dimethylamino)phenazone

> <IUPAC_NAME>
4-(dimethylamino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

> <INN>
aminophenazonum; aminophenazone; aminofenazona

> <FORMULA>
C13H17N3O

> <MASS>
231.29360

> <MONOISOTOPIC_MASS>
231.13716

> <CHARGE>
0

> <SMILES>
CN(C)c1c(C)n(C)n(-c2ccccc2)c1=O

> <INCHI>
InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3

> <INCHIKEY>
RMMXTBMQSGEXHJ-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
222626

> <CAS_REGISTRY_NUMBER>
58-15-1

> <GMELIN_REGISTRY_NUMBER>
103164

> <REAXYS_REGISTRY_NUMBER>
222626

> <CHEMIDPLUS>
58-15-1

> <DRUGBANK_ACCESSION>
DB01424

> <KEGG_COMPOUND_ACCESSION>
C07539

> <KEGG_DRUG_ACCESSION>
D00556

> <LINCS_ACCESSION>
LSM-20000

> <NIST_CHEMISTRY_WEBBOOK>
58-15-1

> <WIKIPEDIA_ACCESSION>
Aminophenazone

> <PUBMED_CITATION>
23603897; 23727364; 24428683

$$$$