1307930 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 8 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 5 6 7 7 8 8 8 9 10 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 27 28 11 4 10 14 5 11 12 9 6 15 27 28 9 10 11 13 29 15 16 19 20 17 18 21 22 30 24 31 25 32 27 33 28 34 23 35 23 36 37 26 38 26 39 40 41 42 2 1 1 1 1 1 1 2 2 1 2 1 1 2 1 1 1 1 2 2 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 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 4.3211 7.5763 4.6783 7.3701 5.2619 4.6783 4.8802 5.9674 6.3758 6.7094 4.9889 3.732 5.8772 8.4892 3.732 2.866 8.592 9.2992 4.8773 6.3788 2.866 2 2 9.5048 10.212 10.3148 4.3788 5.8802 6.6436 2.866 8.0897 9.2354 4.5663 6.9988 2.866 1.4631 1.4631 9.5685 10.7142 10.8808 3.7588 6.1912 0.2621 -0.4479 -1.4328 0.5306 -2.2375 -3.0422 3.2375 -0.276 0.6368 -0.9464 -0.4822 -1.7375 1.5037 -0.8562 -2.7375 -1.2375 -1.851 -0.2699 1.5054 2.3689 -3.2375 -1.7375 -2.7375 -2.2593 -0.6782 -1.6729 2.3723 3.2358 -1.5629 -0.6175 -2.2145 0.3468 0.969 2.3678 -3.8575 -1.4275 -3.0475 -2.876 -0.3146 -1.926 2.3734 3.7722 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 5 6 7 7 8 8 12 12 13 13 14 14 15 16 17 18 19 20 21 22 24 25 4 10 5 12 9 6 15 27 28 9 10 15 16 19 20 17 18 21 22 24 25 27 28 23 23 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 547 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 00000371C07BA000000000000000000000000000000162C000003C608000000000005801FE00001E00080000000C08C19E043CC0B2081000AA03357754009284243592201AD8213874D80860FAC0D1D194A588608C00C8C9C71808000E00000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzotriazol-1-yl-[1-phenyl-3-(4-pyridyl)pyrazol-4-yl]methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzotriazolyl-(1-phenyl-3-pyridin-4-yl-4-pyrazolyl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzotriazol-1-yl-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzotriazol-1-yl-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzotriazol-1-yl-(1-phenyl-3-pyridin-4-yl-pyrazol-4-yl)methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzotriazol-1-yl-[1-phenyl-3-(4-pyridyl)pyrazol-4-yl]methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H14N6O/c28-21(27-19-9-5-4-8-18(19)23-25-27)17-14-26(16-6-2-1-3-7-16)24-20(17)15-10-12-22-13-11-15/h1-14H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XKJPYUYSROHYIL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 366.12290909 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H14N6O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 366.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=NC=C3)C(=O)N4C5=CC=CC=C5N=N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=NC=C3)C(=O)N4C5=CC=CC=C5N=N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 78.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 366.12290909 28 0 0 0 0 0 0 0 1 -1