867947 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 8 7 7 7 7 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 2 2 2 3 3 3 4 5 5 5 6 7 7 8 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 9 4 6 9 6 11 24 8 17 37 38 7 8 23 12 10 13 14 15 16 25 26 27 18 28 19 29 20 30 21 31 18 19 32 33 22 34 22 35 36 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 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 2 3.732 4.8535 3.8366 2.866 4.6456 5.3147 4.8147 2.866 2.866 5.8046 5.2215 2 3.732 6.0125 6.5477 2.866 2 3.732 6.9635 7.4988 7.7067 5.9313 4.3928 5.7879 5.4736 4.6551 1.4631 4.269 5.5517 6.4188 1.4631 4.269 7.0924 7.9595 8.2963 2.3291 3.403 1.347 1.347 -0.0379 2.3415 -3.153 0.9403 1.6834 2.5494 0.847 -0.153 -0.3469 3.463 -0.653 -0.653 -1.325 0.3222 -2.153 -1.653 -1.653 -1.6341 0.0132 -0.9649 1.6186 -0.4527 3.2108 4.0294 3.7152 -0.343 -0.343 -1.7399 0.9287 -1.963 -1.963 -2.2405 0.4281 -1.1565 -3.463 -3.463 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 6 7 10 10 11 11 13 14 15 16 17 17 20 21 4 6 8 7 8 13 14 15 16 18 19 20 21 18 19 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 375 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BA00000000000000000000000000000016000000030600000000000000001D000001E00180000000C08819E0033F092C80000AA03277274009204032502001F98213064D8882072C0DDD184A508789D02C8C9A71889009E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-aminophenyl)-(5-anilino-3-methyl-pyrazol-1-yl)methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-aminophenyl)-(5-anilino-3-methyl-1-pyrazolyl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-aminophenyl)-(5-anilino-3-methylpyrazol-1-yl)methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-aminophenyl)-(5-anilino-3-methylpyrazol-1-yl)methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-aminophenyl)-(3-methyl-5-phenylazanyl-pyrazol-1-yl)methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-aminophenyl)-(5-anilino-3-methyl-pyrazol-1-yl)methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H16N4O/c1-12-11-16(19-15-5-3-2-4-6-15)21(20-12)17(22)13-7-9-14(18)10-8-13/h2-11,19H,18H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JDUOKNQNDMXZTA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 292.13241115 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H16N4O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 292.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NN(C(=C1)NC2=CC=CC=C2)C(=O)C3=CC=C(C=C3)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NN(C(=C1)NC2=CC=CC=C2)C(=O)C3=CC=C(C=C3)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 72.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 292.13241115 22 0 0 0 0 0 0 0 1 -1