1.0 2010-04-08 22:12:15 UTC 2015-07-20 23:25:57 UTC FDB016139 1-Phenyl-5-propyl-1H-pyrazole Flavouring ingredient FEMA 3727 C12H14N2 186.253 186.115698458 1-phenyl-5-propyl-1H-pyrazole 1-phenyl-5-propylpyrazole 91565-82-1 CCCC1=CC=NN1C1=CC=CC=C1 InChI=1S/C12H14N2/c1-2-6-11-9-10-13-14(11)12-7-4-3-5-8-12/h3-5,7-10H,2,6H2,1H3 VICXKFLOMKMGEH-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 Benzene and substituted derivatives Heteroaromatic compounds Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Aromatic heteromonocyclic compound Azacycle Benzenoid Heteroaromatic compound Hydrocarbon derivative Monocyclic benzene moiety Organic nitrogen compound Organonitrogen compound Organopnictogen compound Phenylpyrazole logp 3.48 ALOGPS logs -2.47 ALOGPS solubility 6.27e-01 g/l ALOGPS logp 3.23 ChemAxon pka_strongest_basic 2.03 ChemAxon iupac 1-phenyl-5-propyl-1H-pyrazole ChemAxon average_mass 186.253 ChemAxon mono_mass 186.115698458 ChemAxon smiles CCCC1=CC=NN1C1=CC=CC=C1 ChemAxon formula C12H14N2 ChemAxon inchi InChI=1S/C12H14N2/c1-2-6-11-9-10-13-14(11)12-7-4-3-5-8-12/h3-5,7-10H,2,6H2,1H3 ChemAxon inchikey VICXKFLOMKMGEH-UHFFFAOYSA-N ChemAxon polar_surface_area 17.82 ChemAxon refractivity 58.69 ChemAxon polarizability 21.39 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 7405 Specdb::MsIr 7406 Specdb::CMs 12041 Specdb::CMs 161345 Specdb::MsMs 56451 Specdb::MsMs 56452 Specdb::MsMs 56453 Specdb::MsMs 111867 Specdb::MsMs 111868 Specdb::MsMs 111869 Specdb::MsMs 3059857 Specdb::MsMs 3059858 Specdb::MsMs 3059859 Specdb::MsMs 3107741 Specdb::MsMs 3107742 Specdb::MsMs 3107743 HMDB37144 #<Reference:0x000055ce307b5850>