1.0 2016-09-30 23:10:40 UTC 2020-04-22 15:14:10 UTC BMDB0004816 BMDB04816 FAPy-adenine C15H11N3O3 281.271 281.080041226 1-(4-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-5-one FapyAde O=C1CC(=NN1C1=CC=C(C=C1)N(=O)=O)C1=CC=CC=C1 InChI=1S/C15H11N3O3/c19-15-10-14(11-4-2-1-3-5-11)16-17(15)12-6-8-13(9-7-12)18(20)21/h1-9H,10H2 HLGVWDSKISYREV-UHFFFAOYSA-N belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. Organic compounds Benzenoids Benzene and substituted derivatives Nitrobenzenes Nitrobenzenes Azacyclic compounds Carbonyl compounds Carboxylic acids and derivatives Hydrocarbon derivatives Nitroaromatic compounds Organic oxides Organic oxoazanium compounds Organic zwitterions Organonitrogen compounds Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Pyrazolones Allyl-type 1,3-dipolar organic compound Aromatic heteromonocyclic compound Azacycle C-nitro compound Carbonyl group Carboxylic acid derivative Hydrocarbon derivative Nitroaromatic compound Nitrobenzene Organic 1,3-dipolar compound Organic nitro compound Organic nitrogen compound Organic oxide Organic oxoazanium Organic oxygen compound Organic zwitterion Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Propargyl-type 1,3-dipolar organic compound Pyrazoline Pyrazolinone Aromatic heteromonocyclic compounds Solid logp 2.01 ALOGPS logs -3.91 ALOGPS logp 2.89 ChemAxon pka_strongest_acidic 13.58 ChemAxon pka_strongest_basic -2.3 ChemAxon iupac 1-(4-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-5-one ChemAxon average_mass 281.271 ChemAxon mono_mass 281.080041226 ChemAxon smiles O=C1CC(=NN1C1=CC=C(C=C1)N(=O)=O)C1=CC=CC=C1 ChemAxon formula C15H11N3O3 ChemAxon inchi InChI=1S/C15H11N3O3/c19-15-10-14(11-4-2-1-3-5-11)16-17(15)12-6-8-13(9-7-12)18(20)21/h1-9H,10H2 ChemAxon inchikey HLGVWDSKISYREV-UHFFFAOYSA-N ChemAxon polar_surface_area 78.49 ChemAxon refractivity 77.08 ChemAxon polarizability 28.45 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 4 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 1318300 Specdb::MsMs 1318301 Specdb::MsMs 1318302 Specdb::MsMs 1432750 Specdb::MsMs 1432751 Specdb::MsMs 1432752 2828935 Haley, C. A. C.; Maitland, P. Organic reactions in aqueous solution at room temperature. I. The influence of pH on condensations involving the linking of carbon to nitrogen and of carbon to carbon. Journal of the Chemical Society (1951), 3155-74.