2802444 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 17 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 2 2 3 3 3 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 25 26 26 26 19 24 26 4 5 9 7 6 8 27 7 28 29 10 11 12 13 14 15 16 17 30 18 31 22 32 23 33 20 34 21 35 19 36 19 37 24 38 24 39 25 40 25 41 42 43 44 45 1 1 1 1 1 1 2 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 2 1 1 1 1 1 1 1 5 3 6 8 27 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 7.5212 4.6701 4.1701 3.8611 5.1701 5.4791 4.6701 5.7579 3.5823 4.6701 6.7524 5.3511 2.5878 3.989 3.8041 5.5361 7.3402 5.9389 6.9334 3.8041 5.5361 2 3.4013 4.6701 2.4067 3.8041 5.7825 5.7891 6.0455 7.0046 4.7345 2.3356 4.6056 3.2671 6.073 7.9568 5.6868 3.2671 6.073 1.3834 3.6534 2.0423 3.4941 3.2671 4.1141 4.6374 -4.1374 1.4014 0.4503 1.4014 0.4503 -0.1375 2.2104 2.2104 -1.1374 2.1059 3.1239 2.1059 3.1239 -1.6374 -1.6374 2.9149 3.933 3.8284 -2.6374 -2.6374 2.9149 3.933 -3.1374 3.8284 -4.6374 1.3044 -0.0866 0.7025 1.5395 3.1888 1.5395 3.1888 -1.3274 -1.3274 2.8501 4.4994 -2.9474 -2.9474 2.8501 4.4994 4.33 -4.1005 -4.9474 -5.1744 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 8 8 9 9 10 10 11 12 13 14 15 16 17 18 20 21 22 23 8 11 12 13 14 15 16 17 18 22 23 20 21 19 19 24 24 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 475 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 00000371E07B20000400000000000000000000000001000000003060C0000000000000015000001E02080000000C2EC1982632C682000400A00324624000920C002127001888003E6E980C26A2C5B39B84302864C811C8E80790C0E00E24000000000000004800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(4-chlorophenyl)-3-(4-methoxyphenyl)-1-phenyl-2-pyrazoline InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H19ClN2O/c1-26-20-13-9-16(10-14-20)21-15-22(17-7-11-18(23)12-8-17)25(24-21)19-5-3-2-4-6-19/h2-14,22H,15H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NOCARNSZIVOOID-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.1185909 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H19ClN2O 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 COC1=CC=C(C=C1)C2=NN(C(C2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C2=NN(C(C2)C3=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 24.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.1185909 26 1 0 1 0 0 0 0 1 -1