74781570 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 53 54 55 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 2 3 3 3 4 5 5 6 6 7 7 7 8 8 9 9 9 10 11 11 11 12 13 13 14 14 14 15 15 16 17 18 18 19 19 20 21 21 22 23 23 24 24 25 26 26 27 27 28 28 28 29 29 30 22 7 9 32 33 4 10 15 12 16 20 17 20 8 11 31 10 12 13 34 35 14 36 37 38 39 16 17 40 41 42 18 19 43 44 22 45 23 46 21 24 26 25 25 47 27 28 48 29 49 30 50 51 52 53 30 54 55 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 7 2 8 11 31 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 46 47 48 49 50 51 52 53 54 55 2.181 7.4323 4.9836 5.4836 9.1643 10.0303 7.4323 6.5662 7.4323 5.6527 8.2983 6.4617 8.2983 5.4448 3.989 8.2983 9.1643 3.5823 3.4013 10.0303 10.8964 2.5878 2.4067 10.8964 2 11.7624 11.7624 10.0303 12.6284 12.6284 7.9692 6.8123 8.0523 6.8217 7.2202 8.6083 8.8352 7.9883 6.9225 4.8383 5.3159 6.0512 7.7614 9.1643 3.9467 3.6534 2.0423 1.3834 11.7624 11.7624 9.7203 9.4934 10.3403 13.1654 13.1654 0.699 0.8988 2.7352 3.6012 -2.1012 -0.6012 1.8988 2.3988 -0.1012 1.992 2.3988 3.3933 -0.6012 1.0139 2.6307 -1.6012 -0.1012 1.7171 3.4397 -1.6012 -2.1012 1.6126 3.3352 -3.1012 2.4216 -1.6012 -3.6012 -3.6012 -2.1012 -3.1012 1.5888 0.8988 0.8988 0.0064 -0.6838 1.8618 2.7088 2.9357 3.8082 1.1428 0.4074 0.885 -1.9112 0.5188 1.2155 4.0061 3.8367 2.3568 -0.9812 -4.2212 -3.0643 -3.9112 -4.1382 -1.7912 -3.4112 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 5 5 6 6 7 8 8 13 13 15 15 18 19 21 21 22 23 24 26 27 29 4 10 12 16 20 17 20 11 10 12 16 17 18 19 22 23 24 26 25 25 27 29 30 30 1 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 526 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 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 00000371E07B81000000000000000000000000000001600000003C608000000000000001F400001D00180000000C28C11F0C3FD096C81000A203366764009284293182A019D8A03864988828E2C0D9D184A408689802C8C8271080800E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1-(3-fluorophenyl)-5-methyl-pyrazol-4-yl]ethyl-[[2-(o-tolyl)pyrimidin-5-yl]methyl]ammonium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1-(3-fluorophenyl)-5-methyl-4-pyrazolyl]ethyl-[[2-(2-methylphenyl)-5-pyrimidinyl]methyl]ammonium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]azanium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]azanium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1-(3-fluorophenyl)-5-methyl-pyrazol-4-yl]ethyl-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]azanium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1-(3-fluorophenyl)-5-methyl-pyrazol-4-yl]ethyl-[[2-(o-tolyl)pyrimidin-5-yl]methyl]ammonium InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H24FN5/c1-16-7-4-5-10-22(16)24-27-13-19(14-28-24)12-26-17(2)23-15-29-30(18(23)3)21-9-6-8-20(25)11-21/h4-11,13-15,17,26H,12H2,1-3H3/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MIGOMXHXKUFBTM-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.20939898 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H25FN5+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1C2=NC=C(C=N2)C[NH2+]C(C)C3=C(N(N=C3)C4=CC(=CC=C4)F)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1C2=NC=C(C=N2)C[NH2+]C(C)C3=C(N(N=C3)C4=CC(=CC=C4)F)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 60.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.20939898 30 1 0 1 0 0 0 0 1 -1