5764624 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 9 9 9 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 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 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 15 15 16 16 17 18 18 19 19 21 21 22 22 23 24 24 24 25 25 25 26 27 27 28 28 29 14 14 14 20 26 29 8 10 13 12 13 17 34 20 24 40 11 14 30 12 31 32 15 33 16 18 19 17 35 20 21 36 22 37 23 38 23 39 25 26 41 42 43 44 45 27 28 46 29 47 48 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 10 6 11 14 30 3 1 12 7 11 15 33 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 5.3301 6.3301 7.3301 10.226 12.7205 7.1962 6.3301 8.1424 10.226 6.3301 5.4641 5.4641 7.1962 6.3301 4.5981 8.1424 8.726 3.732 4.5981 9.726 2.866 3.732 2.866 11.226 2 11.726 11.3192 12.0624 12.9284 6.8671 4.8535 5.252 5.4641 8.335 8.335 3.732 5.135 2.3291 3.732 9.916 11.1183 11.8086 2.31 1.4631 1.69 10.7128 11.9976 13.4948 -2.1574 -3.1574 -2.1574 -1.0234 1.6792 -0.6574 0.8426 -0.9621 0.7087 -1.1574 -0.6574 0.3426 0.3426 -2.1574 0.8426 0.6474 -0.1574 0.3426 1.8426 -0.1574 0.8426 2.3426 1.8426 0.7087 2.3426 1.5747 2.4882 3.1574 2.6574 -1.4674 -0.5497 -1.24 0.9626 -1.5514 1.2367 -0.2774 2.1526 0.5326 2.9626 1.2456 0.0981 0.4966 2.8796 2.6526 1.8057 2.6171 3.774 2.9095 8 8 3 3 8 8 8 8 8 8 8 8 8 5 5 10 12 15 15 18 19 21 22 26 27 28 26 29 14 15 18 19 21 22 23 23 27 28 29 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 686 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371E07BB18000000000000000000000000000012200000030400000000000004001C000001F00180000000C2CE19816330482E20440A802AF72F40082080124220019A8819E0CD80E663284FD3B973928E4C61198A9879891C20E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-furylmethyl)-5-(p-tolyl)-7-(trifluoromethyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-furanylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(furan-2-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(furan-2-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(furan-2-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-furfuryl)-5-(p-tolyl)-7-(trifluoromethyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H19F3N4O2/c1-12-4-6-13(7-5-12)15-9-17(20(21,22)23)27-18(25-15)10-16(26-27)19(28)24-11-14-3-2-8-29-14/h2-8,10,15,17,26H,9,11H2,1H3,(H,24,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JJUIWBJLAWCSAC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.14601035 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H19F3N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C2CC(N3C(=N2)C=C(N3)C(=O)NCC4=CC=CO4)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C2CC(N3C(=N2)C=C(N3)C(=O)NCC4=CC=CO4)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 69.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.14601035 29 2 0 2 0 0 0 0 1 -1