74814566 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 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 2 1 1 2 2 2 2 3 3 3 4 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 22 23 24 25 25 26 26 27 29 29 29 28 7 8 30 31 4 13 15 10 12 27 21 27 11 12 32 9 33 34 10 13 14 35 36 37 16 38 17 18 19 20 21 39 25 40 26 41 23 42 24 43 44 23 24 29 45 46 28 47 28 48 49 50 51 52 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 7 2 11 12 32 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 4.8511 7.3544 4.3511 4.0421 9.7917 10.9507 8.0975 6.6112 5.6602 4.8511 7.8896 9.0486 5.3511 4.8511 3.7634 9.2565 5.7172 3.9851 4.1701 2.7688 10.2075 2.5878 3.5823 2.181 5.7172 3.9851 10.7428 4.8511 2 7.7692 6.9395 8.2264 6.3201 7.0998 8.496 7.7607 7.2831 5.7156 8.7957 6.2541 3.4482 4.7867 2.5167 10.3364 3.8345 1.5644 6.2541 3.4482 11.2035 2.5016 1.6356 1.4984 -4.3874 0.5604 1.1514 0.2003 1.5897 0.3025 1.2296 -0.1087 0.2003 -0.3875 2.2077 0.9206 1.1514 -1.3874 1.9604 -0.0576 -1.8874 -1.8874 2.8739 1.8559 -0.3666 3.5784 3.683 2.6649 -2.8874 -2.8874 1.2807 -3.3874 4.3874 0.0997 1.0212 0.6231 -0.6561 -0.4904 2.3366 2.8142 2.0788 1.653 -0.4725 -1.5774 -1.5774 2.9388 1.2895 -0.9731 4.2494 2.6001 -3.1974 -3.1974 1.6955 4.7519 4.889 4.023 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 9 9 12 14 14 15 15 16 17 18 19 20 22 22 25 26 4 13 10 12 27 21 27 11 10 13 16 17 18 19 20 21 25 26 23 24 23 24 28 28 1 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 490 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 00000371E07B81000000000000000000000000000001600000003C608000000000000001F400001D00180000000C28C11E0C3FD096C81000A203346764009284293182A019D8A03864988868E2C0D9D194A408689802C8C8271080C00E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-(4-fluorophenyl)-1-(p-tolyl)pyrazol-4-yl]methyl-(1-pyrimidin-4-ylethyl)ammonium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-(4-fluorophenyl)-1-(4-methylphenyl)-4-pyrazolyl]methyl-[1-(4-pyrimidinyl)ethyl]ammonium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl-(1-pyrimidin-4-ylethyl)azanium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl-(1-pyrimidin-4-ylethyl)azanium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl-(1-pyrimidin-4-ylethyl)azanium 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-(4-pyrimidyl)ethyl]ammonium InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H22FN5/c1-16-3-9-21(10-4-16)29-14-19(13-26-17(2)22-11-12-25-15-27-22)23(28-29)18-5-7-20(24)8-6-18/h3-12,14-15,17,26H,13H2,1-2H3/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HMDDVVXZXPABFL-UHFFFAOYSA-O 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 2021.05.07 388.19374892 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H23FN5+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.5 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)C[NH2+]C(C)C4=NC=NC=C4 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)C[NH2+]C(C)C4=NC=NC=C4 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 2021.05.07 388.19374892 29 1 0 1 0 0 0 0 1 -1