59997476 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 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 2 2 2 3 4 4 5 5 6 6 7 8 8 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 19 20 21 22 22 23 23 9 3 8 9 7 5 6 13 29 7 9 12 10 11 14 24 15 25 26 27 28 16 17 18 30 18 31 20 32 21 33 34 20 21 22 35 36 23 37 38 39 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 4 -1 5 6 7 9 3 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 5.5202 4.2601 3.2601 3.7601 2.894 3.7601 2.9511 4.8479 4.5691 5.8424 4.4411 2 2.894 6.4302 5.0289 2.028 3.7601 6.0234 2.894 2.028 3.7601 2.894 2.028 6.0946 3.8245 1.8084 1.4103 2.1916 2.3571 7.0468 4.7767 1.4911 4.297 6.3879 1.4911 4.297 3.431 1.4911 2.028 1.2436 2.5036 2.5036 -0.0352 -0.5352 0.9648 1.5526 3.3126 1.5526 3.2081 4.2262 1.2436 -1.5352 4.0171 5.0352 -2.0352 -2.0352 4.9307 -3.5352 -3.0352 -3.0352 -4.5352 -5.0352 2.6417 4.291 1.8332 1.052 0.6539 -0.2252 3.9523 5.6016 -1.7252 -1.7252 5.4323 -3.3452 -3.3452 -4.8452 -4.7252 -5.6552 1 8 8 8 8 8 8 8 8 8 8 8 8 4 8 8 10 11 13 13 14 15 16 17 19 19 6 10 11 14 15 16 17 18 18 20 21 20 21 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 511 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 4 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 5-methyl-2-phenyl-4-[(4-vinylphenyl)hydrazono]pyrazol-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(4-ethenylphenyl)hydrazinylidene]-5-methyl-2-phenyl-3-pyrazolone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(4-ethenylphenyl)hydrazinylidene]-5-methyl-2-phenylpyrazol-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(4-ethenylphenyl)hydrazinylidene]-5-methyl-2-phenylpyrazol-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(4-ethenylphenyl)hydrazinylidene]-5-methyl-2-phenyl-pyrazol-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-2-phenyl-4-[(4-vinylphenyl)hydrazono]-2-pyrazolin-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H16N4O/c1-3-14-9-11-15(12-10-14)19-20-17-13(2)21-22(18(17)23)16-7-5-4-6-8-16/h3-12,19H,1H2,2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DLVMDWDNEXBJNC-UHFFFAOYSA-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 2021.05.07 304.13241115 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H16N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NN(C(=O)C1=NNC2=CC=C(C=C2)C=C)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NN(C(=O)C1=NNC2=CC=C(C=C2)C=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 2021.05.07 304.13241115 23 0 0 0 1 0 1 0 1 -1