647599 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 16 9 8 8 8 8 8 7 7 7 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 2 5 5 6 6 7 8 8 9 10 10 10 11 11 12 13 13 15 15 16 16 17 17 18 18 20 21 22 22 23 23 24 3 4 8 11 19 14 20 21 24 20 9 12 14 12 30 31 15 16 13 14 25 17 26 18 27 19 28 19 29 21 22 23 32 24 33 34 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 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 4.5778 4.5778 5.5778 3.5778 3.4901 3.618 4.8913 4.5778 3.7688 6.3379 4.5778 5.3869 5.0778 4.0778 5.4439 3.7118 5.4439 3.7118 4.5778 3.8968 3.309 2.309 2 2.809 5.4423 5.9808 3.1749 5.9808 3.1749 6.7987 6.4668 1.9446 1.4103 2.809 -1.3046 -5.3046 -1.3046 -1.3046 2.0432 4.7168 3.0613 -0.3046 0.2832 -0.0259 -2.3046 0.2832 1.2342 1.2342 -2.8046 -2.8046 -3.8046 -3.8046 -4.3046 2.9568 3.7658 3.7658 4.7168 5.3046 1.7358 -2.4946 -2.4946 -4.1146 -4.1146 0.389 -0.6323 3.2642 4.9084 5.9246 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 8 8 9 11 11 12 13 15 16 17 18 21 22 23 21 24 9 12 14 15 16 13 14 17 18 19 19 22 23 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 561 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073390040000000000000000000000000016240000030000000000000000001F000001F04184000000804A1D20A31BD90400442AA00AAF2E872D20C122422001C9839766CD80D263284755E8ABF20B6D8190AA9878826080000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-amino-1-(4-fluorophenyl)sulfonyl-pyrazol-3-yl] furan-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-furancarboxylic acid [5-amino-1-(4-fluorophenyl)sulfonyl-3-pyrazolyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-amino-1-(4-fluorophenyl)sulfonylpyrazol-3-yl] furan-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-amino-1-(4-fluorophenyl)sulfonylpyrazol-3-yl] furan-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-azanyl-1-(4-fluorophenyl)sulfonyl-pyrazol-3-yl] furan-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 furan-2-carboxylic acid [5-amino-1-(4-fluorophenyl)sulfonyl-pyrazol-3-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H10FN3O5S/c15-9-3-5-10(6-4-9)24(20,21)18-12(16)8-13(17-18)23-14(19)11-2-1-7-22-11/h1-8H,16H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YHILZMQMDKTBFN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 351.03251976 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H10FN3O5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 351.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=COC(=C1)C(=O)OC2=NN(C(=C2)N)S(=O)(=O)C3=CC=C(C=C3)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=COC(=C1)C(=O)OC2=NN(C(=C2)N)S(=O)(=O)C3=CC=C(C=C3)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 126 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 351.03251976 24 0 0 0 0 0 0 0 1 -1