5308958 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 17 8 8 7 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 2 2 3 4 4 4 5 6 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 16 17 17 18 19 20 21 22 23 23 23 21 7 20 19 5 8 12 13 13 19 35 22 9 24 25 10 11 15 16 17 27 14 26 14 28 18 29 30 31 32 18 33 34 20 21 22 23 36 37 38 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 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 9.2188 9.2576 7.3563 4.5981 5.5116 7.1753 10.2357 3.732 3.732 2.866 4.5981 4.7026 6.1808 5.6808 2.866 2 4.5981 3.732 7.7631 8.7576 9.4267 10.3403 11.2063 3.52 3.1215 4.2419 5.135 5.9329 2.3291 2.31 1.4631 1.69 5.135 3.732 7.4274 11.5163 11.7432 10.8963 3.0788 0.4915 2.3756 0.4212 0.0144 0.653 0.6994 -0.0788 -1.0788 -1.5788 -1.5788 1.4157 0.7576 1.6236 -2.5788 -1.0788 -2.5788 -3.0788 1.4621 1.3575 2.1007 1.694 2.194 0.5038 -0.1865 1.8306 -1.2688 2.19 -2.8888 -0.5419 -0.7688 -1.6158 -2.8888 -3.6988 0.0867 1.657 2.504 2.7309 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 5 7 9 9 10 11 12 13 15 17 20 21 7 20 5 12 13 22 10 11 15 17 14 14 18 18 21 22 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 425 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07BB000040000000000000000000000000162C0000030000000000000000001F000001E021C0000000C0EC19E243FB492D80000AB03B777760292040235A6403DD821FC6FDACA26BAC0DDF384B588769D1AD8CD471C80800E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-3-methyl-N-[1-(o-tolylmethyl)pyrazol-3-yl]isoxazole-5-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-3-methyl-N-[1-[(2-methylphenyl)methyl]-3-pyrazolyl]-5-isoxazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-3-methyl-<I>N</I>-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-5-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-3-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-5-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloranyl-3-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-5-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-3-methyl-N-[1-(2-methylbenzyl)pyrazol-3-yl]isoxazole-5-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H15ClN4O2/c1-10-5-3-4-6-12(10)9-21-8-7-13(19-21)18-16(22)15-14(17)11(2)20-23-15/h3-8H,9H2,1-2H3,(H,18,19,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JDDJBKIHHWLXBB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.0883534 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H15ClN4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.77 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1CN2C=CC(=N2)NC(=O)C3=C(C(=NO3)C)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1CN2C=CC(=N2)NC(=O)C3=C(C(=NO3)C)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 73 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.0883534 23 0 0 0 0 0 0 0 1 -1