56642864 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 42 43 44 8 7 7 7 6 6 6 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 1 2 2 2 3 3 4 4 5 5 5 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 19 20 20 20 21 21 22 22 22 23 23 24 24 25 8 3 7 8 6 26 18 19 6 8 9 16 11 14 10 27 13 19 12 28 15 20 18 21 17 29 17 22 30 31 32 33 23 34 35 36 37 24 38 39 40 41 25 42 25 43 44 2 1 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 9 5 27 10 13 19 1 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 42 43 44 6.4475 4.9546 3.9761 4.6783 4.7827 3.8699 5.363 5.4531 4.9889 4.6783 4.7766 5.1849 3.732 6.3576 6.1796 3.3684 6.766 3.732 5.2619 4.5985 2.866 6.5879 2.866 2 2 3.5161 5.5956 4.1598 6.7212 2.832 3.0575 3.9048 7.3827 5.8819 5.1007 4.2349 4.0963 2.866 7.1539 6.841 6.0219 2.866 1.4631 1.4631 -0.1275 0.8456 0.6394 -4.3017 -0.7632 -0.3549 1.7585 -0.0213 -1.7417 -2.6923 2.5685 3.4814 -2.997 1.8613 3.5842 -1.22 2.7741 -3.997 -3.497 4.2914 -2.497 4.497 -4.497 -2.997 -3.997 1.0551 -1.6139 2.5048 1.3591 -0.9091 -1.7564 -1.5309 2.8379 -3.497 4.6549 4.7936 3.9278 -1.877 4.2438 5.063 4.7502 -5.117 -2.687 -4.307 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 5 5 7 7 11 12 13 13 14 15 18 21 23 24 3 8 6 6 8 11 14 12 15 18 21 17 17 23 24 25 25 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 648 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B2000000000000000000000000000000102000000306000000000000040014000001E00180000000C08C1980432C082620000A802357354008204002102001AA8012064D8082022C09191842008609400C8C9471080800E88000040001200001000008000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3,4-dimethylphenyl)-4-[(E)-indol-3-ylidenemethyl]-5-methyl-1H-pyrazol-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3,4-dimethylphenyl)-4-[(E)-3-indolylidenemethyl]-5-methyl-1H-pyrazol-3-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3,4-dimethylphenyl)-4-[(<I>E</I>)-indol-3-ylidenemethyl]-5-methyl-1<I>H</I>-pyrazol-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3,4-dimethylphenyl)-4-[(E)-indol-3-ylidenemethyl]-5-methyl-1H-pyrazol-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3,4-dimethylphenyl)-4-[(E)-indol-3-ylidenemethyl]-5-methyl-1H-pyrazol-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3,4-dimethylphenyl)-4-[(E)-indol-3-ylidenemethyl]-5-methyl-3-pyrazolin-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H19N3O/c1-13-8-9-17(10-14(13)2)24-21(25)19(15(3)23-24)11-16-12-22-20-7-5-4-6-18(16)20/h4-12,23H,1-3H3/b16-11- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NWCTYYOKJWDRQY-WJDWOHSUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.152812238 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H19N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)N2C(=O)C(=C(N2)C)C=C3C=NC4=CC=CC=C43)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)N2C(=O)C(=C(N2)C)/C=C\3/C=NC4=CC=CC=C43)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 44.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.152812238 25 0 0 0 1 1 0 0 1 -1