1.0 2010-04-08 22:10:12 UTC 2019-11-26 03:06:56 UTC FDB012509 3-Nonyl-1H-pyrazole Alkaloid from Houttuynia cordata (Yu Xing Cao). 3-Nonyl-1H-pyrazole is found in herbs and spices. 2-Hydroxy-N,N-bis(2-hydroxyethyl)-propanamide Propanamide, 2-hydroxy-N,N-bis(2-hydroxyethyl)- C12H22N2 194.3165 194.178298714 3-nonyl-1H-pyrazole 3-nonyl-1H-pyrazole 72738-01-3 CCCCCCCCCC1=NNC=C1 InChI=1S/C12H22N2/c1-2-3-4-5-6-7-8-9-12-10-11-13-14-12/h10-11H,2-9H2,1H3,(H,13,14) DAVDEZKGACPNHN-UHFFFAOYSA-N belongs to the class of organic compounds known as pyrazoles. Pyrazoles are compounds containing a pyrazole ring, which is a five-member aromatic ring with two nitrogen atoms (at positions 1 and 2) and three carbon atoms. Pyrazoles Organic compounds Organoheterocyclic compounds Azoles Pyrazoles Aromatic heteromonocyclic compounds Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Aromatic heteromonocyclic compound Azacycle Heteroaromatic compound Hydrocarbon derivative Organic nitrogen compound Organonitrogen compound Organopnictogen compound Pyrazole logp 5.20 ALOGPS logs -3.31 ALOGPS solubility 9.55e-02 g/l ALOGPS melting_point Mp 47.5-49.5° logp 4.22 ChemAxon pka_strongest_acidic 15.23 ChemAxon pka_strongest_basic 2.94 ChemAxon iupac 3-nonyl-1H-pyrazole ChemAxon average_mass 194.3165 ChemAxon mono_mass 194.178298714 ChemAxon smiles CCCCCCCCCC1=NNC=C1 ChemAxon formula C12H22N2 ChemAxon inchi InChI=1S/C12H22N2/c1-2-3-4-5-6-7-8-9-12-10-11-13-14-12/h10-11H,2-9H2,1H3,(H,13,14) ChemAxon inchikey DAVDEZKGACPNHN-UHFFFAOYSA-N ChemAxon polar_surface_area 28.68 ChemAxon refractivity 61.17 ChemAxon polarizability 25.2 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 11721 Specdb::CMs 159288 Specdb::MsIr 6478 Specdb::MsIr 6479 Specdb::MsIr 6480 Specdb::MsMs 72846 Specdb::MsMs 72847 Specdb::MsMs 72848 Specdb::MsMs 131856 Specdb::MsMs 131857 Specdb::MsMs 131858 Specdb::MsMs 2761288 Specdb::MsMs 2761289 Specdb::MsMs 2761290 Specdb::MsMs 2945226 Specdb::MsMs 2945227 Specdb::MsMs 2945228 HMDB34210 #<Reference:0x000055ce32a9a4b0> Herbs and Spices Unknown generic