1227531 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 9 9 9 8 8 8 8 7 7 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 2 3 4 5 6 6 7 7 8 9 9 9 10 11 11 11 12 12 13 15 15 16 16 17 17 19 19 20 20 22 22 23 23 25 26 26 27 27 28 21 18 18 18 14 25 28 24 38 24 10 12 14 13 13 14 17 15 16 18 19 29 20 30 22 31 21 24 21 32 23 33 25 34 26 27 35 28 36 37 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 11 13 14 17 31 22 2 1 22 17 33 23 34 25 2 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 5.135 3.4594 3.2382 4.8562 6.8951 9.4688 2.5369 3.403 5.135 4.326 5.635 5.135 4.635 5.944 4.269 6.001 6.2228 4.0472 4.269 6.001 5.135 7.2173 7.8051 3.403 8.7996 9.2996 10.2778 10.3823 3.732 6.538 5.9706 6.538 7.4695 7.5529 9.0474 10.7385 10.9192 2 -3.8455 3.3114 1.9146 3.0902 0.4333 3.8455 -2.3455 -3.8455 0.1545 0.7423 1.6934 -0.8455 1.6934 0.7423 -1.3455 -1.3455 2.5024 2.5024 -2.3455 -2.3455 -2.8455 2.3978 3.2069 -2.8455 3.1023 2.2363 2.4442 3.4388 -1.0355 -1.0355 3.0688 -2.6555 1.8314 3.7733 1.6699 2.0294 3.7488 -2.6555 8 8 8 8 8 8 8 8 8 8 8 6 6 12 12 15 16 19 20 25 26 27 25 28 15 16 19 20 21 21 26 27 28 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 735 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 8 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 00000371C07B398004000000000000000000000000012200000030000000000000000001C000001F02080800000C0EA1983230CC82000640A803ADF2D800920C002527001A8801266ED80C2632C5B79B867928E4CC11C8FD87BCC8208E00004040000100000000808000020000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-chloro-5-[(4Z)-4-[(E)-3-(2-furyl)prop-2-enylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-chloro-5-[(4Z)-4-[(E)-3-(2-furanyl)prop-2-enylidene]-5-oxo-3-(trifluoromethyl)-1-pyrazolyl]benzoic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-chloro-5-[(4Z)-4-[(E)-3-(furan-2-yl)prop-2-enylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-chloranyl-5-[(4Z)-4-[(E)-3-(furan-2-yl)prop-2-enylidene]-5-oxidanylidene-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-chloro-5-[(4Z)-4-[(E)-3-(2-furyl)prop-2-enylidene]-5-keto-3-(trifluoromethyl)-2-pyrazolin-1-yl]benzoic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C18H10ClF3N2O4/c19-14-7-6-10(9-13(14)17(26)27)24-16(25)12(15(23-24)18(20,21)22)5-1-3-11-4-2-8-28-11/h1-9H,(H,26,27)/b3-1+,12-5- InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 SOXPXFNHPPANGT-AVFBQEPNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 4.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 410.028119 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C18H10ClF3N2O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 410.73121 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=COC(=C1)C=CC=C2C(=NN(C2=O)C3=CC(=C(C=C3)Cl)C(=O)O)C(F)(F)F SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=COC(=C1)/C=C/C=C\2/C(=NN(C2=O)C3=CC(=C(C=C3)Cl)C(=O)O)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 83.1 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 410.028119 28 0 0 0 2 2 0 0 1 1