49961959 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 39 40 41 8 7 7 7 7 6 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 1 1 2 2 2 3 3 3 4 5 6 6 7 7 8 8 9 11 11 12 12 12 13 14 14 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 22 22 23 10 4 10 11 5 6 26 9 7 8 13 9 10 14 16 17 18 19 13 15 20 24 15 25 27 28 29 30 31 32 33 21 34 22 35 36 37 38 23 39 23 40 41 2 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 5 -1 3 7 10 9 2 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 39 40 41 6.3582 5.0981 3.732 4.0981 4.5981 3.732 4.5981 2.866 3.7891 5.4071 5.6859 4.5981 4.5981 2.866 3.732 2 2.838 6.6804 5.2791 5.4641 7.2682 5.8669 6.8614 5.135 2.3291 3.1951 3.732 2.31 1.4631 1.69 2.6464 2.2484 3.0296 6.9326 4.6625 5.1541 6.001 5.7741 7.8848 5.6147 7.2259 0.4936 1.7536 -1.2852 1.7536 -0.7852 -2.2852 0.2148 -2.7852 0.8026 0.8026 2.5626 -3.7852 -2.7852 -3.7852 -4.2852 -2.2852 0.4936 2.4581 3.4762 -4.2852 3.2671 4.2852 4.1807 -2.4752 -4.0952 -0.9752 -4.9052 -1.7483 -1.9752 -2.8222 1.0832 0.302 -0.0961 1.8917 3.541 -4.8222 -4.5952 -3.7483 3.2023 4.8516 4.6823 8 8 8 8 8 8 8 8 8 8 8 8 6 6 8 11 11 12 12 14 18 19 21 22 8 13 14 18 19 13 15 15 21 22 23 23 0 Compound Canonicalized 5 2011.01.31 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 507 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 00000371E07BA000000000000000000000000000000100000000306000000000000000014000001E00180000000C0881980032C082620000A803257250009204002102001A8801306488082032C09191842008609C00C8C8071080000E40000040000200008000008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4E)-4-[(2,5-dimethylphenyl)hydrazono]-5-methyl-2-phenyl-pyrazol-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4E)-4-[(2,5-dimethylphenyl)hydrazinylidene]-5-methyl-2-phenyl-3-pyrazolone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4<I>E</I>)-4-[(2,5-dimethylphenyl)hydrazinylidene]-5-methyl-2-phenylpyrazol-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4E)-4-[(2,5-dimethylphenyl)hydrazinylidene]-5-methyl-2-phenylpyrazol-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4E)-4-[(2,5-dimethylphenyl)hydrazinylidene]-5-methyl-2-phenyl-pyrazol-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4E)-4-[(2,5-dimethylphenyl)hydrazono]-5-methyl-2-phenyl-2-pyrazolin-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H18N4O/c1-12-9-10-13(2)16(11-12)19-20-17-14(3)21-22(18(17)23)15-7-5-4-6-8-15/h4-11,19H,1-3H3/b20-17+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LFBQMRGTCUDXHV-LVZFUZTISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.14806121 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H18N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)C)NN=C2C(=NN(C2=O)C3=CC=CC=C3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)C)N/N=C/2\C(=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 2021.05.07 306.14806121 23 0 0 0 1 1 0 0 1 -1