9613210 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 7 7 7 7 7 7 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 3 3 3 4 4 4 5 5 6 7 7 8 8 9 10 10 11 11 11 12 13 13 13 14 14 15 16 16 17 17 19 19 20 20 21 21 22 22 23 24 24 25 2 7 10 9 14 18 35 6 18 37 15 18 12 8 11 9 12 13 16 17 26 27 28 29 30 31 32 15 19 20 21 33 22 34 24 36 25 38 23 39 23 40 41 25 42 43 1 1 1 2 1 1 1 1 1 1 1 2 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 6 -1 4 12 8 29 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 8.5983 9.4643 4.6783 6.2619 4.6783 6.7619 7.8551 8.2619 9.2564 8.4938 6.877 7.7619 9.9255 3.732 3.732 9.3028 7.5802 5.2619 2.866 2.866 9.1982 7.4757 8.2847 2 2 6.7481 6.2705 7.0059 8.0719 10.3863 10.3404 9.4648 9.8692 7.0786 4.8709 2.866 6.5719 2.866 9.6998 6.9093 8.2199 1.4631 1.4631 -0.8626 -0.3626 3.2568 2.4521 1.6474 1.5861 -0.1935 0.7201 0.6155 -1.8571 -0.4014 1.5861 1.3587 2.9521 1.9521 -2.4449 -2.2639 2.4521 3.4521 1.4521 -3.4394 -3.2584 -3.8462 2.9521 1.9521 0.2051 -0.5303 -1.0078 2.123 0.9438 1.8194 1.7736 -2.1927 -1.8994 3.8462 4.0721 2.9891 0.8321 -3.8039 -3.5106 -4.4628 3.2621 1.6421 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 3 3 5 5 7 8 10 10 14 14 15 16 17 19 20 21 22 24 2 7 9 14 18 15 18 8 9 16 17 15 19 20 21 22 24 25 23 23 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 463 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B8000000000000000000000000000000162C0000030600000000000005801FC00001C00180000000C08C11E0433D0B6EB9000A2033463640092842DA112A01D99203074988868E2C0D9D194A408789802C8C8271000000A00000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(E)-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)methyleneamino]-1H-benzimidazol-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(E)-(3,5-dimethyl-1-phenyl-4-pyrazolyl)methylideneamino]-1H-benzimidazol-2-amine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[(<I>E</I>)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1<I>H</I>-benzimidazol-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-benzimidazol-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(E)-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)methylideneamino]-1H-benzimidazol-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1H-benzimidazol-2-yl-[(E)-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)methyleneamino]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H18N6/c1-13-16(14(2)25(24-13)15-8-4-3-5-9-15)12-20-23-19-21-17-10-6-7-11-18(17)22-19/h3-12H,1-2H3,(H2,21,22,23)/b20-12+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZLHIBKOWMNNATL-UDWIEESQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 330.15929460 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H18N6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 330.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=NN1C2=CC=CC=C2)C)C=NNC3=NC4=CC=CC=C4N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=NN1C2=CC=CC=C2)C)/C=N/NC3=NC4=CC=CC=C4N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 70.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 330.15929460 25 0 0 0 1 1 0 0 1 -1