6484377 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 8 7 7 7 7 7 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 2 2 2 3 3 3 4 5 5 6 6 6 8 8 8 9 11 11 12 13 14 14 15 15 15 16 16 17 17 18 19 19 19 20 20 20 10 4 7 10 7 11 21 9 7 12 13 19 20 9 10 13 15 12 14 16 22 17 23 24 25 26 18 27 18 28 29 30 31 32 33 34 35 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 8 9 10 13 6 22 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 6.5406 6.2619 4.6783 6.8497 4.6783 9.5233 5.2619 7.8007 7.8007 6.8497 3.732 3.732 8.6097 2.866 8.6097 2.866 2 2 10.3323 9.6278 4.8709 8.5449 2.866 8.9742 9.1113 8.2453 2.866 1.4631 1.4631 9.9679 10.8339 10.6967 10.2444 9.6926 9.0112 -1.5771 0.183 0.9877 0.992 -0.6217 -0.498 0.183 -0.317 0.683 -0.626 0.683 -0.317 -0.9048 1.183 1.2708 -0.817 0.683 -0.317 -1.0858 0.4965 1.5771 -1.5214 1.803 0.7692 1.6352 1.7724 -1.437 0.993 -0.627 -1.5874 -1.4502 -0.5842 0.4317 1.1131 0.5613 8 8 8 8 8 8 8 8 8 8 3 3 5 5 11 11 12 14 16 17 7 11 7 12 12 14 16 17 18 18 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 470 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073A00000000000000000000000000000016200000030000000000000005801F000001E00180000000C08C1960433D0B7C99000A8032576740092802DA112A01F99213874D88868B2C0999194200878990248C8E71000000000000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4E)-2-(1H-benzimidazol-2-yl)-4-(dimethylaminomethylene)-5-methyl-pyrazol-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4E)-2-(1H-benzimidazol-2-yl)-4-(dimethylaminomethylidene)-5-methyl-3-pyrazolone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4<I>E</I>)-2-(1<I>H</I>-benzimidazol-2-yl)-4-(dimethylaminomethylidene)-5-methylpyrazol-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4E)-2-(1H-benzimidazol-2-yl)-4-(dimethylaminomethylidene)-5-methylpyrazol-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4E)-2-(1H-benzimidazol-2-yl)-4-(dimethylaminomethylidene)-5-methyl-pyrazol-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4E)-2-(1H-benzimidazol-2-yl)-4-(dimethylaminomethylene)-5-methyl-2-pyrazolin-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H15N5O/c1-9-10(8-18(2)3)13(20)19(17-9)14-15-11-6-4-5-7-12(11)16-14/h4-8H,1-3H3,(H,15,16)/b10-8+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZBRXMKUILZNZLR-CSKARUKUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 269.12766012 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H15N5O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 269.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NN(C(=O)C1=CN(C)C)C2=NC3=CC=CC=C3N2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC\1=NN(C(=O)/C1=C/N(C)C)C2=NC3=CC=CC=C3N2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 64.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 269.12766012 20 0 0 0 1 1 0 0 1 -1