788035 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 8 8 8 7 7 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 2 2 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 19 19 20 20 21 22 22 22 17 22 18 33 18 5 9 10 6 7 8 9 18 11 12 23 13 14 15 24 16 25 19 26 20 27 17 28 17 29 21 30 21 31 32 34 35 36 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 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 25 26 27 28 29 30 31 32 33 34 35 36 4.6701 7.1733 6.6381 4.1701 3.8611 4.6701 5.4791 4.6701 5.1701 3.5823 3.8041 5.5361 3.989 2.5878 3.8041 5.5361 4.6701 6.4302 3.4013 2 2.4067 3.8041 5.5345 3.2671 6.073 4.6056 2.3356 3.2671 6.073 3.6534 1.3834 2.0423 7.763 3.4941 3.2671 4.1141 -3.7852 1.1627 -0.4846 1.7536 0.8026 0.2148 0.8026 -0.7852 1.7536 2.5626 -1.2852 -1.2852 3.4762 2.4581 -2.2852 -2.2852 -2.7852 0.4936 4.2852 3.2671 4.1807 -4.2852 2.2552 -0.9752 -0.9752 3.541 1.8917 -2.5952 -2.5952 4.8516 3.2023 4.6823 0.9711 -3.7483 -4.5952 -4.8222 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 6 7 8 8 10 10 11 12 13 14 15 16 19 20 5 9 6 7 9 11 12 13 14 15 16 19 20 17 17 21 21 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 376 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 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 00000371C07B300000000000000000000000000000016000000030600000000000000001D000001E00080800000C0CC19E063ECE92080600AA0334F74C00920C2035A2001898212E6CD80C26FAC4F1DB84F5A866C811C8F9C798D8E18E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(4-methoxyphenyl)-1-phenyl-pyrazole-4-carboxylic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(4-methoxyphenyl)-1-phenyl-4-pyrazolecarboxylic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(4-methoxyphenyl)-1-phenyl-pyrazole-4-carboxylic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(4-methoxyphenyl)-1-phenyl-pyrazole-4-carboxylic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C17H14N2O3/c1-22-14-9-7-12(8-10-14)16-15(17(20)21)11-19(18-16)13-5-3-2-4-6-13/h2-11H,1H3,(H,20,21) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 QOTMSXYEJBWVMB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 294.100442 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C17H14N2O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 294.30466 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 COC1=CC=C(C=C1)C2=NN(C=C2C(=O)O)C3=CC=CC=C3 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 COC1=CC=C(C=C1)C2=NN(C=C2C(=O)O)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 64.4 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 294.100442 22 0 0 0 0 0 0 0 1 1