19168239 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 4 5 6 6 7 7 7 8 10 10 11 11 11 12 12 13 13 14 14 15 16 17 17 17 18 18 19 19 20 20 20 21 21 22 22 23 9 3 9 10 8 5 12 30 6 8 9 11 13 14 17 18 19 20 24 25 15 16 15 26 16 27 28 29 31 32 33 21 34 22 35 36 37 38 23 39 23 40 41 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 5 -1 4 6 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 2.91 4.1701 5.1701 3.8041 4.6701 4.6701 3.8041 5.4791 3.8611 3.5823 3.8041 3.8041 2.938 4.6701 2.938 4.6701 6.4302 3.989 2.5878 2.938 3.4013 2 2.4067 4.0161 4.4146 2.4011 5.207 2.4011 5.207 3.2671 6.2386 7.0198 6.6218 4.6056 2.3356 2.628 2.4011 3.248 3.6534 1.3834 2.0423 1.2436 2.5036 2.5036 -0.5352 -0.0352 0.9648 -3.5352 1.5526 1.5526 3.3126 -4.5352 -1.5352 -3.0352 -3.0352 -2.0352 -2.0352 1.2436 4.2262 3.2081 -5.0352 5.0352 4.0171 4.9307 -5.1178 -4.4276 -3.3452 -3.3452 -1.7252 -1.7252 -0.2252 0.6539 1.052 1.8332 4.291 2.6417 -4.4983 -5.3452 -5.5722 5.6016 3.9523 5.4323 8 8 8 8 8 8 8 8 8 8 8 8 7 7 10 10 12 12 13 14 18 19 21 22 13 14 18 19 15 16 15 16 21 22 23 23 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 485 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 00000371E07BA000000000000000000000000000000100000000306000000000000000014000001E00180000000C0881980032C082620000A803257250009204002102001A8801306488082032C09191842008609C00C8C8071080800E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-4-[(4-ethylphenyl)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)-4-[(4-ethylphenyl)hydrazinylidene]-5-methyl-2-phenyl-3-pyrazolone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4<I>Z</I>)-4-[(4-ethylphenyl)hydrazinylidene]-5-methyl-2-phenylpyrazol-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-4-[(4-ethylphenyl)hydrazinylidene]-5-methyl-2-phenylpyrazol-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-4-[(4-ethylphenyl)hydrazinylidene]-5-methyl-2-phenyl-pyrazol-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-4-[(4-ethylphenyl)hydrazono]-5-methyl-2-phenyl-2-pyrazolin-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H18N4O/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/h4-12,19H,3H2,1-2H3/b20-17- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CGWQTBFTSLRKTM-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 CCC1=CC=C(C=C1)NN=C2C(=NN(C2=O)C3=CC=CC=C3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC=C(C=C1)N/N=C\2/C(=NN(C2=O)C3=CC=CC=C3)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