70574736 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 43 44 45 46 47 48 49 50 51 52 8 8 7 7 6 6 6 6 6 6 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 1 1 1 1 1 1 2 2 3 3 3 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 22 23 23 24 24 25 26 26 26 27 27 27 28 28 28 21 44 26 52 4 5 9 6 7 8 7 10 29 11 12 13 14 15 16 19 30 20 31 17 32 18 33 23 34 24 35 21 36 21 37 22 38 22 39 40 25 41 25 42 43 27 28 45 46 47 48 49 50 51 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 3.2867 11.8075 3.2867 2.4777 4.0957 2.7867 3.7867 5.0468 3.2867 2.1989 5.7899 5.2547 2.4207 4.1527 1.2044 2.6056 2.4207 4.1527 6.741 6.2057 3.2867 6.9489 0.6166 2.0179 1.0233 10.9415 10.0755 10.9415 4.1511 5.661 4.7939 1.8837 4.6897 0.9522 3.2222 1.8837 4.6897 7.2017 6.3346 7.5385 0 2.27 0.6589 2.7498 10.9415 10.3855 9.5385 9.7655 10.3215 10.9415 11.5615 12.3445 0.31 5.2649 4.31 4.8978 4.8978 5.8488 5.8488 4.5888 3.31 6.6579 5.2579 3.6106 2.81 2.81 6.5533 7.5714 1.81 1.81 4.9489 3.3016 1.31 3.9707 7.3624 8.3804 8.2759 4.7649 5.2649 3.7649 6.3504 5.8644 3.1958 3.12 3.12 5.9869 7.6362 1.5 1.5 5.3637 2.6952 3.7791 7.2975 8.9468 8.7775 0 5.3849 5.8019 5.5749 4.728 3.7649 3.1449 3.7649 4.9549 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 5 6 8 8 9 9 10 10 11 12 13 14 15 16 17 18 19 20 23 24 4 5 6 7 7 11 12 13 14 15 16 19 20 17 18 23 24 21 21 22 22 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 392 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000000000000000000000000000001600000003060C000000000000001D400001E00080800000C1CA19E0232C692080200A20324624400920420212200189820366C980836E2C2D1D384F40864C811C8D807B0C0C00E00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3,5-diphenylpyrazol-1-yl)phenol;propan-2-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3,5-diphenyl-1-pyrazolyl)phenol;2-propanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3,5-diphenylpyrazol-1-yl)phenol;propan-2-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3,5-diphenylpyrazol-1-yl)phenol;propan-2-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3,5-diphenylpyrazol-1-yl)phenol;propan-2-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3,5-diphenylpyrazol-1-yl)phenol;propan-2-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H16N2O.C3H8O/c24-19-13-11-18(12-14-19)23-21(17-9-5-2-6-10-17)15-20(22-23)16-7-3-1-4-8-16;1-3(2)4/h1-15,24H;3-4H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VUIQPDMICLMIMJ-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 372.183778013 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H24N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 372.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)O.C1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)O)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)O.C1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)O)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 58.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 372.183778013 28 0 0 0 0 0 0 0 2 -1