3081355 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 56 57 58 59 60 61 62 63 64 65 66 67 68 17 8 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 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 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 18 18 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 30 30 31 31 32 32 32 33 34 34 34 29 16 9 16 52 5 17 19 20 9 10 11 13 8 10 12 35 9 14 15 36 37 38 12 39 40 41 42 43 44 45 46 47 48 49 50 51 17 18 19 53 21 22 54 55 23 24 26 27 25 56 28 57 29 32 30 58 31 59 29 60 33 61 33 62 63 64 65 34 66 67 68 1 2 1 1 1 1 2 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 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 6 9 11 10 13 2 1 7 8 10 12 35 1 1 9 3 6 8 36 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 56 57 58 59 60 61 62 63 64 65 66 67 68 8.736 3.8879 4.6199 6.488 7.2193 1.74 1.9989 3.3716 3.7136 2.4767 0.3411 0.5999 1.4812 4.2462 3.1808 4.707 5.6134 5.8042 6.7967 8.201 7.2815 8.5265 6.7665 8.2814 7.2513 9.5082 7.8705 8.7662 8.2511 9.8337 8.196 6.7363 9.1777 9.5032 2.2189 3.6725 2.1589 3.0898 -0.2529 0.1462 0.7949 0.006 0.8824 1.3208 2.0801 4.5468 4.7884 3.9456 3.7894 3.0625 2.5722 5.1278 5.3813 8.2118 8.8133 6.1466 8.6007 9.9149 7.2619 9.3861 10.4423 7.7893 6.2048 6.4169 7.2677 10.0895 9.7051 8.917 4.1888 -0.2622 -1.832 -0.898 -0.216 -1.6363 -2.6022 -3.1943 -2.2546 -0.6537 -2.1451 -3.1111 -0.6704 -3.6791 -4.1759 -0.8358 -0.4131 0.5685 0.6904 -0.4068 1.565 -1.3523 2.4221 1.5824 3.2968 -1.5431 -2.107 2.457 3.3142 -2.4886 -3.0525 4.1539 -3.2433 -4.1888 -3.4233 -1.6359 -0.1213 -0.5617 -2.3229 -1.5566 -3.6996 -3.2888 -0.8309 -0.0715 -0.5099 -3.1368 -3.9797 -4.2213 -4.2942 -4.7845 -4.0576 -2.1876 1.0219 0.2131 -0.3098 2.4113 1.051 -1.0752 -1.9887 2.4679 -2.6069 -3.5204 3.8346 4.6854 4.4732 -3.987 -4.7751 -4.3907 8 8 8 6 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 6 7 9 17 18 21 21 22 22 23 24 25 26 27 28 30 31 5 17 19 13 35 3 18 19 23 24 26 27 25 28 29 30 31 29 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 750 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B20000400000000000000000000000001E30400003060C000000000000001D000001E02180000000F2AC19E24328092C80000AA032572540092040027870018D8A1B866D80860B2C1D7D194A508608E00C8C9871C88C08FC4000200000100008800048000260001200009000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-chloro-3-methyl-phenyl)-1-(p-tolylmethyl)-N-[(1S,2S,4R)-1,3,3-trimethylnorbornan-2-yl]pyrazole-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-pyrazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-<I>N</I>-[(1<I>S</I>,2<I>S</I>,4<I>R</I>)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-chloranyl-3-methyl-phenyl)-1-[(4-methylphenyl)methyl]-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazole-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-chloro-3-methyl-phenyl)-1-(4-methylbenzyl)-N-[(1S,2S,4R)-1,3,3-trimethylnorbornan-2-yl]pyrazole-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(21-10-11-23(30)19(2)14-21)15-24(32-33)26(34)31-27-28(3,4)22-12-13-29(27,5)16-22/h6-11,14-15,22,27H,12-13,16-17H2,1-5H3,(H,31,34)/t22-,27-,29+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SUGVYNSRNKFXQM-XRHWURSXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 7.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 475.2390404 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H34ClN3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 476.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)CN2C(=CC(=N2)C(=O)NC3C(C4CCC3(C4)C)(C)C)C5=CC(=C(C=C5)Cl)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)CN2C(=CC(=N2)C(=O)N[C@H]3[C@]4(CC[C@H](C4)C3(C)C)C)C5=CC(=C(C=C5)Cl)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 475.2390404 34 3 3 0 0 0 0 0 1 -1