6899039 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 8 7 7 7 7 7 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 2 2 2 3 4 4 4 5 6 6 6 7 7 8 8 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 22 22 22 9 3 7 9 10 5 11 26 8 10 36 37 13 14 9 10 15 16 15 17 22 18 23 19 24 25 20 27 20 28 21 29 21 30 31 32 33 34 35 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 5 -1 4 8 10 9 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 2.91 4.1701 5.1701 3.8041 4.6701 6.4302 3.5823 4.6701 3.8611 5.4791 3.8041 2.938 3.989 2.5878 2.938 4.6701 3.8041 3.4013 2 4.6701 2.4067 2.072 4.6056 2.3356 2.4011 3.2671 5.207 3.8041 3.6534 1.3834 5.207 2.0423 1.762 1.5351 2.382 6.8909 6.5591 0.4936 1.7536 1.7536 -1.2852 -0.7852 0.4936 2.5626 0.2148 0.8026 0.8026 -2.2852 -3.7852 3.4762 2.4581 -2.7852 -2.7852 -4.2852 4.2852 3.2671 -3.7852 4.1807 -4.2852 3.541 1.8917 -2.4752 -0.9752 -2.4752 -4.9052 4.8516 3.2023 -4.0952 4.6823 -3.7483 -4.5952 -4.8222 0.9084 -0.1129 8 8 8 8 8 8 8 8 8 8 8 8 7 7 11 11 12 12 13 14 16 17 18 19 13 14 15 16 15 17 18 19 20 20 21 21 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 481 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07BA000000000000000000000000000000100000000306000000000000000014000001E00180000000C0881980033C082620000A803277270009204002102001A880120648808202AC0D191842008609C00C8C8071080000E00000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-5-amino-4-(m-tolylhydrazono)-2-phenyl-pyrazol-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-5-amino-4-[(3-methylphenyl)hydrazinylidene]-2-phenyl-3-pyrazolone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4<I>Z</I>)-5-amino-4-[(3-methylphenyl)hydrazinylidene]-2-phenylpyrazol-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-5-amino-4-[(3-methylphenyl)hydrazinylidene]-2-phenylpyrazol-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-5-azanyl-4-[(3-methylphenyl)hydrazinylidene]-2-phenyl-pyrazol-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-5-amino-4-(m-tolylhydrazono)-2-phenyl-2-pyrazolin-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H15N5O/c1-11-6-5-7-12(10-11)18-19-14-15(17)20-21(16(14)22)13-8-3-2-4-9-13/h2-10,18H,1H3,(H2,17,20)/b19-14- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JGXRCQJTLPCTDO-RGEXLXHISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 293.12766012 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H15N5O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 293.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC=C1)NN=C2C(=NN(C2=O)C3=CC=CC=C3)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC=C1)N/N=C\2/C(=NN(C2=O)C3=CC=CC=C3)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 293.12766012 22 0 0 0 1 1 0 0 1 -1