4191954 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 9 9 9 8 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 4 -1 9 1 1 2 3 4 5 6 7 7 7 8 9 10 10 10 11 11 12 13 14 14 14 15 15 15 16 16 16 9 9 17 8 11 14 13 12 17 23 24 12 15 13 16 17 18 19 20 21 22 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 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 5.7579 5.9791 4.3611 2 3.4013 5.8144 4.0823 4.8913 2.9945 4.9483 3.2733 3.5823 4.5823 4.0823 2.3222 5.1701 4.9483 3.8702 3.4717 2.5138 1.7326 2.1306 5.4853 4.4114 -2.9312 -1.5344 -2.7099 -2.0176 -3.0357 1.2257 0.2257 -0.3621 -2.1222 2.7257 -0.3621 -1.3131 -1.3131 1.2257 -0.0531 -2.1222 1.7257 1.8083 1.118 0.5366 0.1385 -0.6427 3.0357 3.0357 8 8 8 8 8 7 7 8 11 12 8 11 13 12 13 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 329 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 7 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 000003718063B180000000000000000000000000000160000000000000000000000000018000001F001C0000000808C1961402C092584000AB0105705700900400219000305820B8541A00600240C0F0148408601880C848020000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-[5-methyl-4-nitro-3-(trifluoromethyl)-1-pyrazolyl]acetamide IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanamide IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C7H7F3N4O3/c1-3-5(14(16)17)6(7(8,9)10)12-13(3)2-4(11)15/h2H2,1H3,(H2,11,15) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 PYYWABDOWGHHDY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 252.047025 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C7H7F3N4O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 252.15069 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=C(C(=NN1CC(=O)N)C(F)(F)F)[N+](=O)[O-] SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=C(C(=NN1CC(=O)N)C(F)(F)F)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 107 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 252.047025 17 0 0 0 0 0 0 0 1 3