316289 1 2 3 4 5 6 7 8 9 10 8 7 7 6 6 6 1 1 1 1 1 2 2 2 3 4 4 4 4 6 5 3 5 10 6 5 6 7 8 9 2 1 1 1 2 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 2 3.7601 4.5691 3.2601 2.9511 4.2601 3.3249 2.6536 4.6245 3.7601 -0.1807 -0.4594 0.1284 1.0794 0.1284 1.0794 1.696 1.2083 1.581 -1.0794 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 97 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180432000000000000000000000000000000100000000000000000000000000000000001E00180000000800C180040000006200002800113110001000000000001200013000000000000000000000000018000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dihydropyrazol-5-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dihydropyrazol-5-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dihydropyrazol-5-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dihydropyrazol-5-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dihydropyrazol-5-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-pyrazolin-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C3H4N2O/c6-3-1-2-4-5-3/h2H,1H2,(H,5,6) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZRHUHDUEXWHZMA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 84.032362755 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C3H4N2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 84.08 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C=NNC1=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C=NNC1=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 41.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 84.032362755 6 0 0 0 0 0 0 0 1 5