22501049 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 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 2 2 2 3 4 4 4 5 6 6 7 8 8 10 10 10 11 11 12 12 12 13 13 14 14 15 16 17 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 9 3 8 9 7 5 11 36 6 7 9 17 18 19 12 13 14 15 16 23 25 26 15 27 16 28 29 30 31 32 33 20 34 21 35 22 37 22 38 39 24 40 41 42 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 5 -1 4 6 7 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 42 2.91 4.1701 5.1701 3.8041 4.6701 4.6701 5.4791 3.5823 3.8611 3.8041 3.8041 3.8041 2.938 4.6701 2.938 4.6701 6.4302 3.989 2.5878 3.4013 2 2.4067 2.938 2.938 4.0161 4.4146 2.4011 5.207 2.4011 5.207 6.2386 7.0198 6.6218 4.6056 2.3356 3.2671 3.6534 1.3834 2.0423 2.4011 2.4011 3.475 1.7436 3.0036 3.0036 -0.0352 0.4648 1.4648 2.0526 3.8126 2.0526 -3.0352 -1.0352 -4.0352 -2.5352 -2.5352 -1.5352 -1.5352 1.7436 4.7262 3.7081 5.5352 4.5171 5.4307 -4.5352 -5.5352 -4.6178 -3.9276 -2.8452 -2.8452 -1.2252 -1.2252 1.1539 1.552 2.3332 4.791 3.1417 0.2748 6.1016 4.4523 5.9323 -4.2252 -5.8452 -5.8452 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 11 13 14 18 19 20 21 18 19 13 14 15 16 15 16 20 21 22 22 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 526 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA000000000000000000000000000000100000000306000000000000000014000001E00180000000C0881980032C082620000A803257250009204002102001A8801306488082032C09191842008609C00C8C8071080800E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-4-[(4-allylphenyl)hydrazono]-5-methyl-2-phenyl-pyrazol-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-5-methyl-2-phenyl-4-[(4-prop-2-enylphenyl)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-phenyl-4-[(4-prop-2-enylphenyl)hydrazinylidene]pyrazol-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-5-methyl-2-phenyl-4-[(4-prop-2-enylphenyl)hydrazinylidene]pyrazol-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-5-methyl-2-phenyl-4-[(4-prop-2-enylphenyl)hydrazinylidene]pyrazol-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-4-[(4-allylphenyl)hydrazono]-5-methyl-2-phenyl-2-pyrazolin-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H18N4O/c1-3-7-15-10-12-16(13-11-15)20-21-18-14(2)22-23(19(18)24)17-8-5-4-6-9-17/h3-6,8-13,20H,1,7H2,2H3/b21-18- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BOKSENRPRJXJGG-UZYVYHOESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 318.14806121 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H18N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 318.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NN(C(=O)C1=NNC2=CC=C(C=C2)CC=C)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC\1=NN(C(=O)/C1=N\NC2=CC=C(C=C2)CC=C)C3=CC=CC=C3 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 2021.05.07 318.14806121 24 0 0 0 1 1 0 0 1 -1