2865685 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 8 7 7 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 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 23 24 25 25 25 12 25 3 4 8 6 5 7 26 6 27 28 9 10 11 12 13 14 15 16 29 17 30 18 20 31 22 32 23 33 19 34 19 35 21 36 37 21 38 39 24 40 24 41 42 43 44 45 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 4 2 5 7 26 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 42 43 44 45 2.938 4.6701 3.8611 5.4791 5.1701 4.1701 6.4302 4.6701 3.5823 6.6381 7.1733 3.8041 5.5361 3.989 2.5878 7.5891 8.1244 3.8041 8.3323 5.5361 4.6701 3.4013 2 2.4067 2.072 5.5761 5.7765 5.1053 6.1773 7.0444 6.073 4.6056 2.3356 7.718 8.5851 3.2671 8.9219 6.073 4.6701 3.6534 1.3834 2.0423 1.762 1.5351 2.382 -1.5352 -0.5352 0.0526 0.0526 1.0036 1.0036 -0.2564 -1.5352 1.8126 -1.2346 0.4127 -2.0352 -2.0352 2.7262 1.7081 -1.5436 0.1037 -3.0352 -0.8745 -3.0352 -3.5352 3.5352 2.5171 3.4307 -2.0352 -0.5598 1.1325 1.6202 -1.6494 1.0191 -1.7252 2.791 1.1417 -2.1501 0.5185 -3.3452 -1.0661 -3.3452 -4.1552 4.1016 2.4523 3.9323 -1.4983 -2.3452 -2.5722 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 7 7 8 8 9 9 10 11 12 13 14 15 16 17 18 20 22 23 7 10 11 12 13 14 15 16 17 18 20 22 23 19 19 21 21 24 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 451 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 0 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 00000371E07B20000000000000000000000000000001000000003060C0000000000000015000001E00080000000C2CC1980632C682000400A00324624000920C002122001888003F6C980E26A2C4B19B85302864C811D8E80790C0C00E00000000000010000000000000002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-methoxyphenyl)-3,5-diphenyl-3,4-dihydropyrazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-methoxyphenyl)-3,5-diphenyl-3,4-dihydropyrazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-methoxyphenyl)-3,5-diphenyl-3,4-dihydropyrazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-methoxyphenyl)-3,5-diphenyl-3,4-dihydropyrazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-methoxyphenyl)-3,5-diphenyl-3,4-dihydropyrazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-methoxyphenyl)-3,5-diphenyl-2-pyrazoline InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H20N2O/c1-25-22-15-9-8-14-20(22)24-21(18-12-6-3-7-13-18)16-19(23-24)17-10-4-2-5-11-17/h2-15,21H,16H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HSWXJAVUGCOOMR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.157563266 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H20N2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1N2C(CC(=N2)C3=CC=CC=C3)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1N2C(CC(=N2)C3=CC=CC=C3)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 24.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.157563266 25 1 0 1 0 0 0 0 1 -1