26033 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 16 15 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 1 1 1 1 1 1 1 2 2 2 3 4 5 6 6 7 8 8 8 9 9 10 11 12 12 12 13 14 15 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 2 3 4 5 15 19 20 18 21 18 10 11 13 11 14 15 16 13 14 18 25 17 16 26 27 28 29 22 30 31 23 32 33 24 34 35 36 37 38 39 40 41 42 43 44 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 2 2 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 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 7.6279 8.4939 7.9939 8.9939 9.36 2.866 2 5.4641 4.5981 6.4103 5.4641 3.732 4.5981 3.732 6.9939 6.4103 2.866 2.866 9.9939 9.36 2 10.4939 10.226 2 4.5981 6.6029 3.176 2.3291 2.556 9.8863 10.5765 8.7494 9.1479 1.788 1.3894 11.0309 10.8039 9.957 9.916 10.7629 10.536 1.38 2 2.62 1.817 1.317 0.451 2.183 0.817 -1.549 -0.049 -0.049 1.451 -0.3538 0.951 -0.049 -0.549 0.951 0.451 1.2557 1.451 -0.549 2.183 -0.183 -2.049 3.049 -0.683 -3.049 -1.169 1.845 1.9879 1.761 0.914 1.5724 1.971 -0.0754 -0.7656 -1.4664 -2.1567 2.739 3.586 3.359 -1.22 -0.993 -0.1461 -3.049 -3.669 -3.049 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 12 12 15 10 11 13 11 14 15 16 13 14 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 473 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07338024000000000000000000000000001600000002C000000000000005801E000001E00080020000C08E19F063FBC9E081510AA0336F76C0090842B35A2A01558213E6C58802ED840E8C80695884E080AC061E00000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-diethoxyphosphinothioyloxy-5-methyl-pyrazolo[1,5-a]pyrimidine-6-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-diethoxyphosphinothioyloxy-5-methyl-6-pyrazolo[1,5-a]pyrimidinecarboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-diethoxyphosphinothioyloxy-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-diethoxyphosphinothioyloxy-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-diethoxyphosphinothioyloxy-5-methyl-pyrazolo[1,5-a]pyrimidine-6-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-diethoxythiophosphoryloxy-5-methyl-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H20N3O5PS/c1-5-19-14(18)11-9-17-12(15-10(11)4)8-13(16-17)22-23(24,20-6-2)21-7-3/h8-9H,5-7H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JOOMJVFZQRQWKR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 373.08612892 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H20N3O5PS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 373.37 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=CN2C(=CC(=N2)OP(=S)(OCC)OCC)N=C1C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=CN2C(=CC(=N2)OP(=S)(OCC)OCC)N=C1C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 116 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 373.08612892 24 0 0 0 0 0 0 0 1 -1