3835198 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 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 1 1 2 2 3 3 3 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 20 20 21 21 21 18 20 19 21 4 5 22 9 6 7 8 9 10 11 12 13 23 14 24 15 25 16 26 17 27 18 28 18 29 19 30 19 31 32 33 34 35 36 37 1 1 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 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 25 26 27 28 29 30 31 32 33 34 35 36 37 3.3987 8.0119 2.5896 2.8987 3.3987 4.2077 3.3987 5.1588 3.8987 2.5326 4.2647 5.9019 5.3667 2.5326 4.2647 6.853 6.3177 3.3987 7.0609 2.5326 8.7551 2 4.2631 1.9957 4.8016 5.773 4.9059 1.9957 4.8016 7.3137 6.4466 2.2226 1.9957 2.8426 9.1699 9.2158 8.3402 -2.5194 0.8323 2.0684 3.0194 1.4806 2.0684 0.4806 1.7594 3.0194 -0.0194 -0.0194 2.4285 0.7812 -1.0194 -1.0194 2.1195 0.4722 -1.5194 1.1413 -3.0194 1.5014 1.8768 3.521 0.2906 0.2906 3.0349 0.3663 -1.3294 -1.3294 2.5343 -0.1343 -2.4825 -3.3294 -3.5564 1.0407 1.9163 1.9622 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 5 6 7 7 8 8 10 11 12 13 14 15 16 17 4 5 9 6 9 10 11 12 13 14 15 16 17 18 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 310 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B300000000000000000000000000000016000000030600000000000000001D000001E00180000000C0CC19E063E8690630400A20334674000920C0020A00018B920264C980C26A284F1DB80B42064C81108E80790D0F10EA0000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,5-bis(4-methoxyphenyl)-1H-pyrazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,5-bis(4-methoxyphenyl)-1H-pyrazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,5-bis(4-methoxyphenyl)-1<I>H</I>-pyrazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,5-bis(4-methoxyphenyl)-1H-pyrazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,5-bis(4-methoxyphenyl)-1H-pyrazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,5-bis(4-methoxyphenyl)-1H-pyrazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H16N2O2/c1-20-14-7-3-12(4-8-14)16-11-18-19-17(16)13-5-9-15(21-2)10-6-13/h3-11H,1-2H3,(H,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LPWXLVNCHJUDST-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 280.121177757 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H16N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 280.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)C2=C(NN=C2)C3=CC=C(C=C3)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)C2=C(NN=C2)C3=CC=C(C=C3)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 47.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 280.121177757 21 0 0 0 0 0 0 0 1 -1