19168242 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 3 3 4 5 6 6 6 7 8 8 9 9 10 12 12 13 13 14 14 15 15 15 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 11 4 11 12 5 7 25 10 9 7 8 15 13 14 17 10 11 18 19 20 16 24 16 26 27 28 29 30 31 32 33 34 35 36 21 37 22 38 23 39 23 40 41 2 1 1 1 1 1 1 2 2 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 5 -1 3 9 10 11 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 3.8041 5.1701 4.6701 2.938 3.8041 2.938 4.6701 5.4791 3.8611 3.5823 4.6701 3.8041 2.072 4.6701 2.072 6.4302 3.989 2.5878 3.4013 2 2.4067 5.207 3.2671 3.8041 2.382 1.5351 1.762 5.207 1.762 1.5351 2.382 6.2386 7.0198 6.6218 4.6056 2.3356 3.6534 1.3834 2.0423 0.4936 1.7536 -1.2852 1.7536 -0.7852 -2.7852 -2.2852 -3.7852 0.2148 0.8026 0.8026 2.5626 -2.7852 -4.2852 -2.2852 -3.7852 -4.2852 0.4936 3.4762 2.4581 4.2852 3.2671 4.1807 -2.4752 -0.9752 -4.9052 -1.7483 -1.9752 -2.8222 -4.0952 -3.7483 -4.5952 -4.8222 -0.0961 0.302 1.0832 3.541 1.8917 4.8516 3.2023 4.6823 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 8 12 12 13 14 19 20 21 22 7 8 13 14 19 20 16 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 2021.05.07 507 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 00000371E07BA000000000000000000000000000000100000000306000000000000000014000001E00180000000C0881980032C082620000A803257250009204002102001A8801306488082032C09191842008609C00C8C8071080800E80000040001200000000008000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-4-[(2,3-dimethylphenyl)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-[(2,3-dimethylphenyl)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-[(2,3-dimethylphenyl)hydrazinylidene]-5-methyl-2-phenylpyrazol-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-4-[(2,3-dimethylphenyl)hydrazinylidene]-5-methyl-2-phenylpyrazol-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-4-[(2,3-dimethylphenyl)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-[(2,3-dimethylphenyl)hydrazono]-5-methyl-2-phenyl-2-pyrazolin-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H18N4O/c1-12-8-7-11-16(13(12)2)19-20-17-14(3)21-22(18(17)23)15-9-5-4-6-10-15/h4-11,19H,1-3H3/b20-17- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZCCVMLFUAFONEK-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=C(C(=CC=C1)NN=C2C(=NN(C2=O)C3=CC=CC=C3)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=CC=C1)N/N=C\2/C(=NN(C2=O)C3=CC=CC=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