25227385 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 17 9 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 2 3 4 4 5 5 5 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 22 23 23 24 24 25 25 26 28 28 28 15 22 27 21 28 6 7 11 9 8 10 29 9 30 31 12 13 14 15 16 19 20 17 32 18 33 23 22 34 21 35 21 36 24 37 25 38 26 26 39 27 40 27 41 42 43 44 45 1 1 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 2 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 7 5 8 10 29 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 3.1191 6.5832 2 9.4644 4.8511 4.0421 5.6602 5.3511 4.3511 6.6112 4.8511 3.7634 7.3544 6.8191 3.9851 5.7172 8.3054 7.7702 2.7688 4.1701 8.5133 5.7172 3.9851 2.181 3.5823 4.8511 2.5878 10.2075 6.0986 5.9576 5.2863 7.2254 6.3584 6.2541 8.7662 7.8991 2.5167 4.7867 3.4482 1.5644 3.8345 4.8511 10.6224 10.6683 9.7927 -1.8874 -3.8874 3.8874 -1.5357 -0.8875 -0.2997 -0.2997 0.6514 0.6514 -0.6087 -1.8874 1.4604 0.0604 -1.5868 -2.3874 -2.3874 -0.2486 -1.8958 1.3559 2.3739 -1.2267 -3.3874 -3.3874 2.1649 3.183 -3.8874 3.0784 -0.8666 0.1387 0.7803 1.268 0.6669 -2.0017 -2.0775 0.1663 -2.5023 0.7895 2.4388 -3.6974 2.1001 3.7494 -4.5075 -1.3274 -0.4517 -0.4059 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 22 23 24 25 10 13 14 15 16 19 20 17 18 23 22 21 21 24 25 26 26 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 547 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371E07B21000600000000000000000000000001000000003060C0000000000000015000001F02080000000C2EC1982E32C682000400A00324624000920C002127001888003E6E980C26A2C5B39BC4302864C811C8E80790D0E30E20001000020000104000200004000020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2,5-dichlorophenyl)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2,5-dichlorophenyl)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2,5-dichlorophenyl)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2,5-dichlorophenyl)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2,5-bis(chloranyl)phenyl]-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2,5-dichlorophenyl)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-pyrazoline InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H17Cl2FN2O/c1-28-18-9-4-15(5-10-18)21-13-20(14-2-7-17(25)8-3-14)26-27(21)22-12-16(23)6-11-19(22)24/h2-12,21H,13H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XFUROAXTHFHMSZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.0701967 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H17Cl2FN2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 415.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C2CC(=NN2C3=C(C=CC(=C3)Cl)Cl)C4=CC=C(C=C4)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C2CC(=NN2C3=C(C=CC(=C3)Cl)Cl)C4=CC=C(C=C4)F 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 2021.05.07 414.0701967 28 1 0 1 0 0 0 0 1 -1