16192289 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 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 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 2 2 3 3 3 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 21 22 22 22 23 23 23 24 25 26 26 27 27 29 29 29 28 7 8 33 4 12 16 11 6 15 22 17 10 13 30 9 31 32 11 12 15 17 14 34 35 36 37 18 19 38 20 21 39 26 42 27 43 24 40 25 41 44 45 46 24 25 29 47 48 28 49 28 50 51 52 53 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 7 2 10 13 30 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 4.8511 7.3544 4.3511 4.0421 9.8576 10.5267 8.3054 6.6112 5.6602 9.0486 4.8511 5.3511 8.5133 4.8511 8.944 3.7634 10.0267 3.9851 5.7172 4.1701 2.7688 10.0655 2.5878 3.5823 2.181 3.9851 5.7172 4.8511 2 8.1765 6.3201 7.0998 7.2254 5.7156 7.9069 8.6422 9.1198 8.4071 10.2789 4.7867 2.5167 3.4482 6.2541 10.6719 10.1944 9.459 3.8345 1.5644 3.4482 6.2541 2.5016 1.6356 1.4984 -4.3874 0.5604 1.1514 0.2003 2.3218 1.5787 0.2514 -0.1087 0.2003 0.9206 -0.3875 1.1514 -0.7267 -1.3874 1.9151 1.9604 0.7126 -1.8874 -1.8874 2.8739 1.8559 3.3 3.5784 3.683 2.6649 -2.8874 -2.8874 -3.3874 4.3874 0.8579 -0.6561 -0.4904 1.1669 1.653 -0.8556 -1.3332 -0.5978 2.2251 0.1462 2.9388 1.2895 -1.5774 -1.5774 3.1711 3.9064 3.4289 4.2494 2.6001 -3.1974 -3.1974 4.7519 4.889 4.023 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 7 9 9 10 10 14 14 16 16 18 19 20 21 23 23 26 27 4 12 11 6 15 17 13 11 12 15 17 18 19 20 21 26 27 24 25 24 25 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 504 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 00000371E07B8100000000000000000000000000000162C0000030600000000000000001F400001D00180000000C28C11E0C3EC092C80000A2033467440092042031820018D8A02864980820E2C0D1D184A408609800C8C8071080C00E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[3-(4-fluorophenyl)-1-(p-tolyl)pyrazol-4-yl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[3-(4-fluorophenyl)-1-(4-methylphenyl)-4-pyrazolyl]methyl]-1-(1-methyl-4-pyrazolyl)ethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-(4-fluorophenyl)-1-(p-tolyl)pyrazol-4-yl]methyl-[1-(1-methylpyrazol-4-yl)ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H24FN5/c1-16-4-10-22(11-5-16)29-15-20(12-25-17(2)19-13-26-28(3)14-19)23(27-29)18-6-8-21(24)9-7-18/h4-11,13-15,17,25H,12H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YDHCCEYOSMVWFD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.20157395 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H24FN5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)F)CNC(C)C4=CN(N=C4)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)F)CNC(C)C4=CN(N=C4)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 47.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.20157395 29 1 0 1 0 0 0 0 1 -1