6829806 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 4 4 4 5 6 6 7 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 22 8 3 8 9 7 5 10 28 6 7 8 12 13 14 11 15 16 17 23 24 25 18 26 19 27 20 29 21 30 31 32 33 22 34 22 35 21 36 37 38 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 5 -1 4 6 7 8 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 6.3582 5.0981 4.0981 3.732 4.5981 4.5981 3.7891 5.4071 5.6859 3.732 2.866 2.838 6.6804 5.2791 4.5981 2.866 2 7.2682 5.8669 4.5981 3.732 6.8614 2.6464 2.2484 3.0296 6.9326 4.6625 3.1951 5.135 2.3291 2.31 1.4631 1.69 7.8848 5.6147 5.135 3.732 7.2259 0.4936 1.7536 1.7536 -1.2852 -0.7852 0.2148 0.8026 0.8026 2.5626 -2.2852 -2.7852 0.4936 2.4581 3.4762 -2.7852 -3.7852 -2.2852 3.2671 4.2852 -3.7852 -4.2852 4.1807 1.0832 0.302 -0.0961 1.8917 3.541 -0.9752 -2.4752 -4.0952 -1.7483 -1.9752 -2.8222 3.2023 4.8516 -4.0952 -4.9052 4.6823 1 8 8 8 8 8 8 8 8 8 8 8 8 5 9 9 10 10 11 13 14 15 16 18 19 20 6 13 14 11 15 16 18 19 20 21 22 22 21 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 479 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA000000000000000000000000000000100000000306000000000000000014000001E00180000000C0881980032C082620000A803257250009204002102001A8801306488082032C09191842008609C00C8C8071080000E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-4-(o-tolylhydrazono)-2-phenyl-pyrazol-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-4-[(2-methylphenyl)hydrazinylidene]-2-phenyl-3-pyrazolone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-4-[(2-methylphenyl)hydrazinylidene]-2-phenylpyrazol-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-4-[(2-methylphenyl)hydrazinylidene]-2-phenylpyrazol-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-4-[(2-methylphenyl)hydrazinylidene]-2-phenyl-pyrazol-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-4-(o-tolylhydrazono)-2-phenyl-2-pyrazolin-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H16N4O/c1-12-8-6-7-11-15(12)18-19-16-13(2)20-21(17(16)22)14-9-4-3-5-10-14/h3-11,18H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MMGLTPWYIIAXAZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.13241115 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H16N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1NN=C2C(=NN(C2=O)C3=CC=CC=C3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1NN=C2C(=NN(C2=O)C3=CC=CC=C3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 57.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.13241115 22 0 0 0 1 0 1 0 1 -1