11427553 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 45 8 7 7 7 7 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 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 14 15 16 17 17 17 18 19 20 20 21 22 22 23 23 24 24 25 10 6 7 10 8 9 34 5 19 42 18 8 26 27 9 28 29 30 31 32 33 11 12 13 15 35 16 36 15 16 20 37 38 18 19 22 21 23 21 39 40 24 41 25 43 25 44 45 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 1 20 14 39 21 40 18 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 42 43 44 45 6.5422 8.1886 10.1456 4.6783 5.2619 8.8564 8.4993 9.8349 9.4778 7.2101 6.8994 7.5673 5.9209 6.2781 7.2566 5.6103 3.732 4.6783 3.732 5.9674 4.9889 2.866 2.866 2 2 8.3301 9.0877 8.4787 7.8854 9.8555 10.4488 10.0041 9.2465 10.7523 8.1739 5.5069 7.6707 5.0036 6.3815 4.5749 2.866 4.8709 2.866 1.4631 1.4631 3.6416 3.1035 3.516 -3.671 -2.8662 2.3592 4.0541 2.5655 4.2603 2.8973 1.9468 1.2025 1.7406 0.0458 0.252 0.7901 -2.3662 -2.0615 -3.3662 -0.9048 -1.111 -1.8662 -3.8662 -2.3662 -3.3662 2.0316 1.784 4.6737 4.1414 1.9458 2.4781 4.5879 4.8355 3.6438 1.3304 2.202 -0.2095 0.6622 -1.3662 -0.6495 -1.2462 -4.2603 -4.4862 -2.0562 -3.6762 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 11 11 12 13 14 14 17 17 17 19 22 23 24 5 19 18 12 13 15 16 15 16 18 19 22 23 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 480 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BA0000000000000000000000000000001600000003C608000000000005801F400001E00180000000C08C19E0430C0F3E30000AA032572500092040024020018B9A13864D80860B280D5D194A508609E0088C9871888808E40000000000200008000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(E)-2-(1H-indazol-3-yl)vinyl]phenyl]-piperazin-1-yl-methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-(1-piperazinyl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(<I>E</I>)-2-(1<I>H</I>-indazol-3-yl)ethenyl]phenyl]-piperazin-1-ylmethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-piperazin-1-ylmethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-piperazin-1-yl-methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(E)-2-(1H-indazol-3-yl)vinyl]phenyl]-piperazino-methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H20N4O/c25-20(24-13-11-21-12-14-24)16-8-5-15(6-9-16)7-10-19-17-3-1-2-4-18(17)22-23-19/h1-10,21H,11-14H2,(H,22,23)/b10-7+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YYLKKYCXAOBSRM-JXMROGBWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 332.16371127 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H20N4O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 332.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1)C(=O)C2=CC=C(C=C2)C=CC3=NNC4=CC=CC=C43 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1)C(=O)C2=CC=C(C=C2)/C=C/C3=NNC4=CC=CC=C43 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 61 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 332.16371127 25 0 0 0 1 1 0 0 1 -1