4865310 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 35 9 8 7 7 7 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 4 4 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 12 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 20 21 22 12 21 11 5 8 9 13 11 15 29 8 10 11 23 24 25 12 14 26 27 28 13 17 30 31 32 16 18 19 20 33 34 35 21 36 22 37 38 39 40 22 41 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 7 8 10 11 23 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 6.5519 5.4641 5.4641 5.4641 4.6551 3.732 4.5981 5.4641 6.2731 3.732 4.5981 5.9641 4.9641 7.2242 3.732 2.866 4.3763 4.5981 2.866 2 4.5981 3.732 4.5981 5.6762 6.0747 4.042 3.1951 3.422 3.1951 7.0326 7.8138 7.4158 4.8779 4.0119 3.8747 5.135 2.3291 2.31 1.4631 1.69 3.732 4.1739 -4.1739 -1.1739 1.8261 2.4139 -1.1739 0.3261 0.8261 2.4139 0.8261 -0.6739 3.3649 3.3649 2.1048 -2.1739 -2.6739 4.1739 -2.6739 -3.6739 -2.1739 -3.6739 -4.1739 0.9461 0.2435 0.9337 1.363 1.1361 0.2891 -0.8639 1.5152 1.9132 2.6945 4.5384 4.6755 3.8095 -2.3639 -3.9839 -1.637 -1.8639 -2.7109 -4.7939 8 8 8 3 8 8 8 8 8 8 8 8 4 4 5 7 9 12 15 15 16 18 19 21 5 9 13 10 12 13 16 18 19 21 22 22 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 398 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07B210000100000000000000000000000016000000030000000000000000001C000001F0058000001AD08C19E0C32C092C80000AA032572540092040021820418D8213864B808202AC0D1D184A408609C00C8C8071080000E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(4-bromo-3,5-dimethyl-pyrazol-1-yl)-N-(5-fluoro-2-methyl-phenyl)-2-methyl-propanamide IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(4-bromo-3,5-dimethyl-1-pyrazolyl)-N-(5-fluoro-2-methylphenyl)-2-methylpropanamide IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(5-fluoro-2-methylphenyl)-2-methylpropanamide IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(4-bromanyl-3,5-dimethyl-pyrazol-1-yl)-N-(5-fluoranyl-2-methyl-phenyl)-2-methyl-propanamide IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(4-bromo-3,5-dimethyl-pyrazol-1-yl)-N-(5-fluoro-2-methyl-phenyl)-2-methyl-propionamide InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C16H19BrFN3O/c1-9-5-6-13(18)7-14(9)19-16(22)10(2)8-21-12(4)15(17)11(3)20-21/h5-7,10H,8H2,1-4H3,(H,19,22) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 PAWYANTVQDJNQG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 367.069553 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C16H19BrFN3O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 368.243963 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=C(C=C(C=C1)F)NC(=O)C(C)CN2C(=C(C(=N2)C)Br)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=C(C=C(C=C1)F)NC(=O)C(C)CN2C(=C(C(=N2)C)Br)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 46.9 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 367.069553 22 1 0 1 0 0 0 0 1 3