26679967 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 8 8 8 7 7 7 7 6 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 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 8 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 18 19 20 20 21 21 9 18 22 9 10 30 13 18 35 7 19 22 38 9 11 12 23 14 15 24 25 26 27 28 29 16 17 16 31 17 32 33 34 19 20 21 36 22 37 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 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 2 5.4641 4.5981 3.732 3.732 3.732 3.732 2.866 2.866 3.732 2 3.732 3.732 2.866 4.5981 2.866 4.5981 4.5981 4.5981 5.4641 5.4641 4.5981 2.866 1.69 1.4631 2.31 3.422 4.269 4.042 4.269 2.3291 5.135 2.3291 5.135 3.1951 6.001 6.001 3.1951 -3.25 0.75 5.25 -3.25 0.75 2.75 3.75 -4.75 -3.75 -2.25 -5.25 -5.25 -0.25 -1.75 -1.75 -0.75 -0.75 1.25 2.25 2.75 3.75 4.25 -5.37 -4.7131 -5.56 -5.7869 -5.7869 -5.56 -4.7131 -3.56 -2.06 -2.06 -0.44 -0.44 1.06 2.44 4.06 4.06 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 10 10 13 13 14 15 19 20 21 7 19 22 14 15 16 17 16 17 20 21 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 517 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E073B000000000000000000000000000000000000000304000000000000000010000001E00180000000D0881900032C082E20000A801257250009200002102001A88011064D8082022C09191842008609C00C8C9871000000000008000000000000001000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(2-methylpropanoylamino)phenyl]-6-oxo-1H-pyridazine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[(2-methyl-1-oxopropyl)amino]phenyl]-6-oxo-1H-pyridazine-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[4-(2-methylpropanoylamino)phenyl]-6-oxo-1<I>H</I>-pyridazine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(2-methylpropanoylamino)phenyl]-6-oxo-1H-pyridazine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(2-methylpropanoylamino)phenyl]-6-oxidanylidene-1H-pyridazine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(isobutyrylamino)phenyl]-6-keto-1H-pyridazine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H16N4O3/c1-9(2)14(21)16-10-3-5-11(6-4-10)17-15(22)12-7-8-13(20)19-18-12/h3-9H,1-2H3,(H,16,21)(H,17,22)(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FAPDUZFQLZRWMZ-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 2021.10.14 300.12224039 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H16N4O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 300.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C(=O)NC1=CC=C(C=C1)NC(=O)C2=NNC(=O)C=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C(=O)NC1=CC=C(C=C1)NC(=O)C2=NNC(=O)C=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 99.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 300.12224039 22 0 0 0 0 0 0 0 1 -1