2237135 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 9 9 8 8 8 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 2 3 4 5 5 6 6 7 7 7 8 8 8 9 10 10 11 12 12 13 13 14 14 15 16 17 17 17 18 18 21 21 22 22 23 23 24 24 24 25 26 27 28 28 29 29 30 30 31 31 32 33 33 33 34 34 34 20 20 20 19 25 33 26 34 9 11 12 17 19 24 13 11 14 15 16 20 15 19 16 18 35 36 21 37 38 22 23 28 29 25 39 27 40 41 42 43 26 27 44 30 45 31 46 32 47 32 48 49 50 51 52 53 54 55 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 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 8.1962 7.1962 6.1962 11.092 4.5981 2.866 8.0622 11.092 9.0084 7.1962 8.0622 7.1962 9.592 6.3301 9.0084 6.3301 12.092 5.4641 10.592 7.1962 12.592 5.4641 4.5981 10.592 4.5981 3.732 3.732 12.092 13.592 12.592 14.092 13.592 3.732 2 9.201 5.7932 11.9843 12.6746 6.001 4.5981 11.1289 10.282 10.0551 3.1951 11.472 13.902 12.282 14.712 13.902 4.042 3.1951 3.422 1.69 1.4631 2.31 -2.5 -3.5 -2.5 -1.366 3 2 -1 0.366 -1.3047 0.5 -0 -1.5 -0.5 -0 0.3047 -1 0.366 0.5 -0.5 -2.5 1.232 1.5 0 1.232 2 1.5 0.5 2.0981 1.232 2.9641 2.0981 2.9641 3.5 1.5 0.8941 -1.31 -0.2446 0.154 1.81 -0.62 1.542 1.769 0.9221 0.19 2.0981 0.6951 3.501 2.0981 3.501 4.0369 3.81 2.9631 2.0369 1.19 0.9631 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 9 10 10 11 12 13 14 18 18 21 21 22 23 25 26 28 29 30 31 9 11 12 13 11 14 15 16 15 16 22 23 28 29 25 27 26 27 30 31 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 691 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB1800000000000000000000000000001600000003C608000000000005801F400001F00080000000C0CC19F1633B69F081400AA0327727400928C2B2722A01D9821BEECD88D6EF2C4FDDB94B52A6CCE13CAE9A7B4D0B30E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-benzyl-5-(3,4-dimethoxyphenyl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(3,4-dimethoxyphenyl)-N-methyl-N-(phenylmethyl)-7-(trifluoromethyl)-2-pyrazolo[1,5-a]pyrimidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-benzyl-5-(3,4-dimethoxyphenyl)-<I>N</I>-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-benzyl-5-(3,4-dimethoxyphenyl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(3,4-dimethoxyphenyl)-N-methyl-N-(phenylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-benzyl-5-(3,4-dimethoxyphenyl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H21F3N4O3/c1-30(14-15-7-5-4-6-8-15)23(32)18-13-22-28-17(12-21(24(25,26)27)31(22)29-18)16-9-10-19(33-2)20(11-16)34-3/h4-13H,14H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NXEXQKSWXAWYQX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 470.15657503 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H21F3N4O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 470.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(CC1=CC=CC=C1)C(=O)C2=NN3C(=CC(=NC3=C2)C4=CC(=C(C=C4)OC)OC)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(CC1=CC=CC=C1)C(=O)C2=NN3C(=CC(=NC3=C2)C4=CC(=C(C=C4)OC)OC)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 69 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 470.15657503 34 0 0 0 0 0 0 0 1 -1