4021 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 4 4 4 4 5 7 7 8 8 8 9 9 10 10 11 11 12 12 13 6 3 6 7 5 5 6 14 15 8 9 10 16 17 18 11 19 12 20 13 21 13 22 23 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 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 4.8479 3.0878 2.2788 3.5878 2.5878 3.8968 3.0878 2 2.2218 3.9538 2.2218 3.9538 3.0878 4.1942 3.523 2.5016 1.6356 1.4984 1.6848 4.4908 1.6848 4.4908 3.0878 0.6048 0.3261 0.9139 1.8649 1.8649 0.9139 -0.6739 2.6739 -1.1739 -1.1739 -2.1739 -2.1739 -2.6739 1.9938 2.4815 3.0384 3.1755 2.3095 -0.8639 -0.8639 -2.4839 -2.4839 -3.2939 8 8 8 8 8 8 7 7 9 10 11 12 9 10 11 12 13 13 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 241 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0732000000000000000000000000000000100000000300000000000000000010000001E0008000000080881900032C082000000A801257250009204002102001A8801306488082032C09191842008608C00C8C8071000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 5-methyl-2-phenyl-4H-pyrazol-3-one IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 5-methyl-2-phenyl-4H-pyrazol-3-one IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 5-methyl-2-phenyl-4H-pyrazol-3-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 5-methyl-2-phenyl-4H-pyrazol-3-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 5-methyl-2-phenyl-2-pyrazolin-3-one InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 QELUYTUMUWHWMC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 174.079313 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C10H10N2O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 174.1992 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=NN(C(=O)C1)C2=CC=CC=C2 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=NN(C(=O)C1)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 32.7 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 174.079313 13 0 0 0 0 0 0 0 1 3