1.0 2010-04-08 22:06:21 UTC 2019-11-26 03:00:10 UTC FDB004687 Phosphodiesterase 3,5-dimethyl-1-(3-nitrophenyl)-1h-pyrazole-4-carboxylic acid ethyl ester is a member of the class of compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. 3,5-dimethyl-1-(3-nitrophenyl)-1h-pyrazole-4-carboxylic acid ethyl ester is practically insoluble (in water) and a moderately basic compound (based on its pKa). 3,5-dimethyl-1-(3-nitrophenyl)-1h-pyrazole-4-carboxylic acid ethyl ester can be found in a number of food items such as common wheat, yellow bell pepper, green bell pepper, and common grape, which makes 3,5-dimethyl-1-(3-nitrophenyl)-1h-pyrazole-4-carboxylic acid ethyl ester a potential biomarker for the consumption of these food products. C14H15N3O4 289.2866 289.106255983 ethyl 3,5-dimethyl-1-(3-nitrophenyl)-1H-pyrazole-4-carboxylate ethyl 3,5-dimethyl-1-(3-nitrophenyl)pyrazole-4-carboxylate CCOC(=O)C1=C(C)N(N=C1C)C1=CC(=CC=C1)[N+]([O-])=O InChI=1S/C14H15N3O4/c1-4-21-14(18)13-9(2)15-16(10(13)3)11-6-5-7-12(8-11)17(19)20/h5-8H,4H2,1-3H3 MSYGAHOHLUJIKV-UHFFFAOYSA-N belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. Phenylpyrazoles Organic compounds Organoheterocyclic compounds Azoles Pyrazoles Aromatic heteromonocyclic compounds Azacyclic compounds Carboxylic acid esters Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives Nitroaromatic compounds Nitrobenzenes Organic oxides Organic oxoazanium compounds Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Pyrazole carboxylic acids and derivatives Vinylogous amides Allyl-type 1,3-dipolar organic compound Aromatic heteromonocyclic compound Azacycle Benzenoid C-nitro compound Carboxylic acid derivative Carboxylic acid ester Heteroaromatic compound Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety Nitroaromatic compound Nitrobenzene Organic 1,3-dipolar compound Organic nitro compound Organic nitrogen compound Organic oxide Organic oxoazanium Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenylpyrazole Propargyl-type 1,3-dipolar organic compound Pyrazole-4-carboxylic acid or derivatives Vinylogous amide logp 2.50 ALOGPS logs -3.44 ALOGPS solubility 1.06e-01 g/l ALOGPS logp 2.69 ChemAxon pka_strongest_basic 1.99 ChemAxon iupac ethyl 3,5-dimethyl-1-(3-nitrophenyl)-1H-pyrazole-4-carboxylate ChemAxon average_mass 289.2866 ChemAxon mono_mass 289.106255983 ChemAxon smiles CCOC(=O)C1=C(C)N(N=C1C)C1=CC(=CC=C1)[N+]([O-])=O ChemAxon formula C14H15N3O4 ChemAxon inchi InChI=1S/C14H15N3O4/c1-4-21-14(18)13-9(2)15-16(10(13)3)11-6-5-7-12(8-11)17(19)20/h5-8H,4H2,1-3H3 ChemAxon inchikey MSYGAHOHLUJIKV-UHFFFAOYSA-N ChemAxon polar_surface_area 89.94 ChemAxon refractivity 78.26 ChemAxon polarizability 29.69 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 4 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 110031 Specdb::CMs 122934 Specdb::MsMs 78930 Specdb::MsMs 78931 Specdb::MsMs 78932 Specdb::MsMs 139419 Specdb::MsMs 139420 Specdb::MsMs 139421 50218 Common grape Type 1 specific Vitis vinifera 29760 Common wheat Type 1 specific Triticum aestivum 4565 Green bell pepper Type 1 specific Capsicum annuum 4072 Orange bell pepper Type 1 specific Capsicum annuum 4072 Pepper Type 1 specific Capsicum annuum 4072 Red bell pepper Type 1 specific Capsicum annuum 4072 Yellow bell pepper Type 1 specific Capsicum annuum 4072