7303054 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 35 8 8 8 7 7 7 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 3 4 4 5 5 5 6 7 8 8 8 9 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 19 21 21 21 23 23 23 24 24 24 20 19 21 10 18 24 6 10 11 9 22 9 10 12 16 15 25 26 13 27 14 17 18 28 22 29 30 31 32 33 20 34 19 20 23 35 36 37 38 39 40 41 42 1 1 1 2 1 1 1 1 1 2 3 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 8 9 10 12 27 13 2 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 6.3301 4.5981 6.5856 2.866 7.0468 6.5468 10.6181 5.4641 5.5686 6.3776 8.0413 4.5981 4.5981 3.732 8.6291 4.8255 5.4641 3.732 4.5981 5.4641 3.732 9.6236 3.732 2 7.8704 8.5986 4.0611 3.1951 8.8 8.0718 5.2404 4.3647 4.4106 6.001 3.52 3.1215 3.112 3.732 4.352 2.31 1.4631 1.69 -1.3318 -2.3318 0.7833 -1.3318 2.5046 3.3706 3 2.1682 3.1627 1.7614 2.4 1.6682 0.6682 0.1682 3.2091 3.8318 0.1682 -0.8318 -1.3318 -0.8318 -2.8318 3.1045 -3.8318 -0.8318 1.8041 2.1283 1.9782 0.4782 3.805 3.4809 4.2926 4.2467 3.3711 0.4782 -2.2492 -2.9395 -3.8318 -4.4518 -3.8318 -0.2949 -0.5218 -1.3688 8 8 8 8 8 8 13 13 14 17 18 19 14 17 18 20 19 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 581 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3000001000000000000000000000000100000000300000000000000000010000001E0048000001AC0CE19806320682000400B807217210009208002020041288013E88F80DA63284B11A863822A4CE118AAB9780C0100E20000110800044004000022100008800000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(4Z)-4-[(3-bromo-4-ethoxy-5-methoxy-phenyl)methylene]-3-methyl-5-oxo-pyrazol-1-yl]propanenitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(4Z)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxo-1-pyrazolyl]propanenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(4<I>Z</I>)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]propanenitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(4Z)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]propanenitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(4Z)-4-[(3-bromanyl-4-ethoxy-5-methoxy-phenyl)methylidene]-3-methyl-5-oxidanylidene-pyrazol-1-yl]propanenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(4Z)-4-(3-bromo-4-ethoxy-5-methoxy-benzylidene)-5-keto-3-methyl-2-pyrazolin-1-yl]propionitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H18BrN3O3/c1-4-24-16-14(18)9-12(10-15(16)23-3)8-13-11(2)20-21(17(13)22)7-5-6-19/h8-10H,4-5,7H2,1-3H3/b13-8- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JUOJBNSPGXXVAB-JYRVWZFOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 391.05315 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H18BrN3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 392.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=C(C=C(C=C1Br)C=C2C(=NN(C2=O)CCC#N)C)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=C(C=C(C=C1Br)/C=C\2/C(=NN(C2=O)CCC#N)C)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 74.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 391.05315 24 0 0 0 1 1 0 0 1 1