2206 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 6 3 5 6 4 8 7 9 10 11 7 15 16 17 18 19 20 21 12 22 13 23 14 24 14 25 26 2 1 1 1 1 1 2 1 2 1 1 1 1 1 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 24 25 26 2 3.7601 4.5691 4.2601 3.7601 2.9511 3.2601 5.5202 4.8479 2.894 4.6261 2.894 4.6261 3.7601 2.8956 5.3286 6.1098 5.7117 5.3494 5.2123 4.3463 2.3571 5.163 2.3571 5.163 3.7601 0.6048 0.3261 0.9139 1.8649 -0.6739 0.9139 1.8649 0.6048 2.6739 -1.1739 -1.1739 -2.1739 -2.1739 -2.6739 2.3665 0.0152 0.4132 1.1945 2.3095 3.1755 3.0384 -0.8639 -0.8639 -2.4839 -2.4839 -3.2939 8 8 8 8 8 8 8 8 8 8 8 2 2 3 4 5 5 6 10 11 12 13 3 6 4 7 10 11 7 12 13 14 14 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 267 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 00000371C0732000000000000000000000000000000100000000300000000000000000010000001E0008000000080881900432C0820000008800255250008204002102001A88000864C8082022C09191842008608400C8C9471000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 1,5-dimethyl-2-phenyl-pyrazol-3-one IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1,5-dimethyl-2-phenyl-3-pyrazolone IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1,5-dimethyl-2-phenylpyrazol-3-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1,5-dimethyl-2-phenyl-pyrazol-3-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 antipyrine InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 VEQOALNAAJBPNY-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 188.094963 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C11H12N2O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 188.22578 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=CC(=O)N(N1C)C2=CC=CC=C2 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=CC(=O)N(N1C)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 23.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 188.094963 14 0 0 0 0 0 0 0 1 1