1356286 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 17 8 7 7 7 7 6 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 2 3 3 3 4 5 5 5 6 7 7 7 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 18 18 19 19 20 20 20 21 21 22 22 23 23 24 24 26 25 17 4 9 13 8 6 17 36 14 8 9 11 10 27 15 16 12 28 14 17 18 19 20 21 29 22 30 23 31 24 32 33 34 35 25 37 25 38 26 39 26 40 41 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 11 7 28 12 14 17 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 40 41 4.6701 6.2028 4.1701 3.8611 7.9823 8.6515 5.4791 4.6701 5.1701 4.6701 6.4302 7.1733 3.5823 8.1515 5.5361 3.8041 7.0688 3.989 2.5878 8.5582 5.5361 3.8041 3.4013 2 4.6701 2.4067 5.5345 6.5591 6.073 3.2671 4.6056 2.3356 7.9918 8.8104 9.1246 8.1112 6.073 3.2671 3.6534 1.3834 2.0423 -4.0352 2.4072 1.5036 0.5526 2.314 1.5708 0.5526 -0.0352 1.5036 -1.0352 0.2436 0.9127 2.3126 0.7048 -1.5352 -1.5352 1.9072 3.2262 2.2081 -0.2088 -2.5352 -2.5352 4.0352 3.0171 -3.0352 3.9307 2.0052 -0.3629 -1.2252 -1.2252 3.291 1.6417 -0.4609 -0.7752 0.0434 2.9204 -2.8452 -2.8452 4.6016 2.9523 4.4323 8 8 8 8 8 8 8 1 8 8 8 8 8 8 8 8 8 8 3 3 4 7 7 10 10 11 13 13 15 16 18 19 21 22 23 24 4 9 8 8 9 15 16 12 18 19 21 22 23 24 25 25 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 591 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 00000371C07BA00004000000000000000000000000016200000030600000000000000001D000001E02180000000C0AC19E243EC0926A0000AA03357754009204203187001A98213866D80820F2C1D3D184A408608800C8C9871080C00E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[3-(4-chlorophenyl)-1-phenyl-pyrazol-4-yl]methylene]-3-methyl-1H-pyrazol-5-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[3-(4-chlorophenyl)-1-phenyl-4-pyrazolyl]methylidene]-3-methyl-1H-pyrazol-5-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1<I>H</I>-pyrazol-5-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1H-pyrazol-5-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[3-(4-chlorophenyl)-1-phenyl-pyrazol-4-yl]methylidene]-3-methyl-1H-pyrazol-5-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[3-(4-chlorophenyl)-1-phenyl-pyrazol-4-yl]methylene]-5-methyl-2-pyrazolin-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H15ClN4O/c1-13-18(20(26)23-22-13)11-15-12-25(17-5-3-2-4-6-17)24-19(15)14-7-9-16(21)10-8-14/h2-12H,1H3,(H,23,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BLBDYIMGUJUZCA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.0934388 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H15ClN4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NNC(=O)C1=CC2=CN(N=C2C3=CC=C(C=C3)Cl)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NNC(=O)C1=CC2=CN(N=C2C3=CC=C(C=C3)Cl)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 59.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.0934388 26 0 0 0 1 0 1 0 1 -1