9624156 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 43 44 45 46 47 48 49 50 51 52 8 7 7 7 7 7 6 6 6 6 6 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 1 1 1 1 1 1 2 2 2 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 26 27 28 29 30 30 30 29 3 7 11 9 5 28 29 50 31 8 10 32 9 33 34 12 13 14 15 16 17 18 19 35 20 36 21 37 22 38 25 39 26 40 23 41 23 42 24 43 24 44 45 28 27 46 27 47 48 49 30 31 51 52 2 1 1 1 2 1 2 1 1 3 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 7 2 8 10 32 3 1 4 -1 5 28 24 49 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 42 43 44 45 46 47 48 49 50 51 52 8.2603 5.6622 6.4712 6.5282 6.5282 9.1263 4.8532 5.1622 6.1622 3.9021 5.6622 6.75 3.6942 3.159 6.5282 4.7962 7.7445 6.3432 2.7431 2.2079 6.5282 4.7962 2 5.6622 8.3323 6.931 7.9255 5.6622 7.3942 7.3942 8.2603 4.7562 5.227 4.5557 4.155 3.2879 7.0652 4.2592 7.9967 5.7266 2.6142 1.7472 7.0652 4.2592 1.4103 8.9489 6.6788 8.29 5.1252 5.9913 6.7837 7.1822 -3.5352 1.9648 2.5526 -2.5352 -3.5352 -6.0352 2.5526 3.5036 3.5036 2.2436 0.9648 4.3126 1.2654 2.9127 0.4648 0.4648 4.2081 5.2262 0.9564 2.6037 -0.5352 -0.5352 1.6255 -1.0352 5.0171 6.0352 5.9307 -2.0352 -4.0352 -5.0352 -5.5352 1.9402 4.1202 3.6325 0.8505 3.5191 0.7748 0.7748 3.6417 5.291 0.3499 3.0185 -0.8452 -0.8452 1.4339 4.9523 6.6016 6.4323 -2.3452 -3.8452 -4.9276 -5.6178 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 10 10 11 11 12 12 13 14 15 16 17 18 19 20 21 22 25 26 10 13 14 15 16 17 18 19 20 21 22 25 26 23 23 24 24 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 703 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA0000000000000000000000000000001000000003060C0000000000000015000001E00180000000C28C1980430C082620000B807357350009204002102001A880138649808A0A2C09191842008609800C8C8071080C00E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyano-N-[(E)-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methyleneamino]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyano-N-[(E)-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyano-<I>N</I>-[(<I>E</I>)-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyano-N-[(E)-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyano-N-[(E)-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyano-N-[(E)-[4-(3,5-diphenyl-2-pyrazolin-1-yl)benzylidene]amino]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H21N5O/c26-16-15-25(31)28-27-18-19-11-13-22(14-12-19)30-24(21-9-5-2-6-10-21)17-23(29-30)20-7-3-1-4-8-20/h1-14,18,24H,15,17H2,(H,28,31)/b27-18+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZQIITAJPTKTJID-OVVQPSECSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.17461031 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H21N5O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(N(N=C1C2=CC=CC=C2)C3=CC=C(C=C3)C=NNC(=O)CC#N)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(N(N=C1C2=CC=CC=C2)C3=CC=C(C=C3)/C=N/NC(=O)CC#N)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 80.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.17461031 31 1 0 1 1 1 0 0 1 -1