60008851 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 8 7 7 7 7 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 2 2 2 3 4 4 5 5 6 6 7 7 8 10 10 11 11 12 12 12 13 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 22 23 23 23 9 3 6 9 8 5 7 16 31 10 11 8 9 15 13 24 14 25 13 14 18 26 27 28 29 30 19 20 21 22 23 32 33 34 21 35 22 36 37 38 39 40 41 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 4 -1 5 7 8 9 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 4.8479 3.0878 2.2788 4.1756 5.1701 3.0878 3.5878 2.5878 3.8968 2.2218 3.9538 3.0878 2.2218 3.9538 2 5.7579 6.9334 3.0878 6.7524 5.3511 7.3402 5.9389 7.5212 1.6848 4.4908 1.6848 4.4908 2.5016 1.6356 1.4984 5.4223 2.4678 3.0878 3.7078 7.0046 4.7345 7.9568 5.6868 8.0228 7.8857 7.0196 -0.4609 -0.7397 -0.1519 1.6082 1.5036 -1.7397 0.7991 0.7991 -0.1519 -2.2397 -2.2397 -3.7397 -3.2397 -3.2397 1.6082 2.3126 3.9307 -4.7397 2.2081 3.2262 3.0171 4.0352 4.7397 -1.9297 -1.9297 -3.5497 -3.5497 1.9726 2.1098 1.2437 0.9372 -4.7397 -5.3597 -4.7397 1.6417 3.291 2.9523 4.6016 4.3753 5.2413 5.1041 8 8 8 8 8 8 8 8 8 8 8 8 6 6 10 11 12 12 16 16 17 17 19 20 10 11 13 14 13 14 19 20 21 22 21 22 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 497 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA000000000000000000000000000000100000000306000000000000000014000001E00180000000C0881980032C082620000A803257250009204002102001A8801306488082032C09191842008609C00C8C8071080000E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-5-methyl-2-(p-tolyl)-4-(p-tolylhydrazono)pyrazol-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)hydrazinylidene]-3-pyrazolone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4<I>Z</I>)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)hydrazinylidene]pyrazol-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)hydrazinylidene]pyrazol-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)hydrazinylidene]pyrazol-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-5-methyl-2-(p-tolyl)-4-(p-tolylhydrazono)-2-pyrazolin-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H18N4O/c1-12-4-8-15(9-5-12)19-20-17-14(3)21-22(18(17)23)16-10-6-13(2)7-11-16/h4-11,19H,1-3H3/b20-17- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 APUQELXEEHDPCE-JZJYNLBNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.14806121 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H18N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)NN=C2C(=NN(C2=O)C3=CC=C(C=C3)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)N/N=C\2/C(=NN(C2=O)C3=CC=C(C=C3)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 57.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.14806121 23 0 0 0 1 1 0 0 1 -1