60157872 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 39 40 41 42 8 8 7 7 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 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 7 32 12 8 12 28 5 11 13 14 11 37 38 8 9 25 26 27 15 16 11 12 14 17 18 29 19 30 20 31 22 33 23 34 21 35 21 36 39 24 40 24 41 42 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 7 1 8 9 25 3 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 39 40 41 42 2.7336 4.9483 3.5471 2.866 2.057 4.6261 3.7281 4.1349 4.3159 3.366 3.675 3.9538 2.866 2.366 5.3104 3.9092 2 3.732 5.8982 4.497 5.4915 2 3.732 2.866 3.476 4.5656 4.6489 2.9305 2.0016 5.5626 3.2926 2.4814 1.4631 4.269 6.5148 4.2448 5.0868 4.755 5.8559 1.4631 4.269 2.866 2.8307 -0.0144 1.0036 -2.2578 -1.67 -1.979 2.7262 1.8126 3.5352 -0.7189 -1.67 0.0901 -3.2578 -0.7189 3.4307 4.4488 -3.7578 -3.7578 4.2397 5.2578 5.1532 -4.7578 -4.7578 -5.2578 3.2926 1.3667 2.1594 1.0684 -0.2173 2.8643 4.5136 3.3971 -3.4478 -3.4478 4.1749 5.8242 -1.5641 -2.5855 5.6548 -5.0678 -5.0678 -5.8778 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 7 9 9 10 10 13 13 15 16 17 18 19 20 22 23 5 11 14 1 15 16 11 14 17 18 19 20 22 23 21 21 24 24 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 408 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB00000000000000000000000000000016000000030600000000000000001D000001E00180800000C1CE19A063DF092C80200AA02377774009204232582001C98A1286CD88A36EAC0D1D184F48874DE03D8D8E790C0A00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-N-(2-hydroxy-2-phenyl-ethyl)-1-phenyl-pyrazole-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-N-(2-hydroxy-2-phenylethyl)-1-phenyl-4-pyrazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-<I>N</I>-(2-hydroxy-2-phenylethyl)-1-phenylpyrazole-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-N-(2-hydroxy-2-phenylethyl)-1-phenylpyrazole-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-azanyl-N-(2-oxidanyl-2-phenyl-ethyl)-1-phenyl-pyrazole-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-N-(2-hydroxy-2-phenyl-ethyl)-1-phenyl-pyrazole-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H18N4O2/c19-17-15(11-21-22(17)14-9-5-2-6-10-14)18(24)20-12-16(23)13-7-3-1-4-8-13/h1-11,16,23H,12,19H2,(H,20,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SIFSOTGIFJYUKC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 322.14297583 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H18N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 322.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(CNC(=O)C2=C(N(N=C2)C3=CC=CC=C3)N)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(CNC(=O)C2=C(N(N=C2)C3=CC=CC=C3)N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 93.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 322.14297583 24 1 0 1 0 0 0 0 1 -1