2151 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 8 7 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 1 2 2 2 3 3 4 4 4 5 5 6 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 7 3 5 9 7 8 6 24 25 6 10 7 11 12 16 17 18 19 20 21 13 22 14 23 15 26 15 27 28 2 1 1 1 1 1 1 1 1 2 1 1 2 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 27 28 5.5202 2.9511 3.7601 4.8479 3.2601 4.2601 4.5691 3.7601 2 2.6723 2.894 4.6261 2.894 4.6261 3.7601 1.8084 1.4103 2.1916 3.1739 2.3079 2.1707 2.3571 5.163 4.5957 5.4645 2.3571 5.163 3.7601 0.3216 0.6307 0.0429 2.3907 1.5817 1.5817 0.6307 -0.9571 0.3216 2.3907 -1.4571 -1.4571 -2.4571 -2.4571 -2.9571 0.9113 0.13 -0.268 2.7552 2.8923 2.0263 -1.1471 -1.1471 2.9571 2.3259 -2.7671 -2.7671 -3.5771 8 8 8 8 8 8 8 8 8 8 8 2 2 3 5 6 8 8 11 12 13 14 3 5 7 6 7 11 12 13 14 15 15 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 305 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 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 00000371C0732000000000000000000000000000000100000000300000000000000000010000001E0018000000080881900432C0824000008800255250008204002102001A88008864C8086022C09191942008608400C8C9471000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 4-amino-1,5-dimethyl-2-phenyl-pyrazol-3-one IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 4-amino-1,5-dimethyl-2-phenyl-3-pyrazolone IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 4-amino-1,5-dimethyl-2-phenylpyrazol-3-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 4-azanyl-1,5-dimethyl-2-phenyl-pyrazol-3-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 4-amino-1,5-dimethyl-2-phenyl-3-pyrazolin-3-one InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 RLFWWDJHLFCNIJ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 203.105862 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C11H13N3O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 203.24042 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 49.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 203.105862 15 0 0 0 0 0 0 0 1 2