46496628 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 39 40 41 42 43 44 45 46 47 35 8 8 8 8 7 7 7 7 7 7 6 6 6 6 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 3 -1 8 1 1 2 2 3 4 5 6 6 6 7 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 18 18 20 20 20 21 21 22 23 24 24 24 25 26 26 27 27 28 28 29 30 17 15 24 8 8 25 7 12 14 19 19 10 23 25 43 29 30 13 31 32 15 16 17 20 21 18 33 19 22 23 34 35 36 22 37 38 39 40 41 42 26 27 28 29 44 30 45 46 47 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 9 -1 10 23 18 39 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 39 40 41 42 43 44 45 46 47 8.0413 2.866 6.3657 7.948 6.3301 5.4641 5.5686 6.9535 6.3301 7.1962 9.7942 4.5981 4.5981 6.3776 3.732 5.4641 7.0468 5.4641 6.5468 6.5856 3.732 4.5981 6.3301 2 7.1962 8.0622 8.0622 8.9282 8.9282 9.7942 4.386 3.9875 6.001 5.9791 6.7145 7.192 3.1951 4.5981 6.8671 1.69 1.4631 2.31 7.7331 7.5252 8.9282 8.9282 10.3312 2.7694 1.0375 5.4625 4.758 -3.9625 2.5375 3.532 4.6535 -1.9625 -2.4625 -4.9625 2.0375 1.0375 2.1308 0.5375 0.5375 2.8739 -0.4625 3.7399 1.1526 -0.4625 -0.9625 -0.9625 0.5375 -3.4625 -3.9625 -4.9625 -3.4625 -5.4625 -3.9625 2.6201 1.9298 0.8475 1.0237 0.5462 1.2815 -0.7725 -1.5825 -0.6525 1.0744 0.2275 0.0006 -2.1525 -5.2725 -2.8425 -6.0825 -3.6525 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 11 11 13 13 14 15 16 17 18 21 26 26 27 28 7 14 19 29 30 15 16 17 21 18 19 22 22 27 28 29 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 627 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB8000010000000000000000000000001600000003C400000000000000001F000001E005C000001AC0CC19E063FB6927A5400AB0337777700928C2235A2243ED8213E6CFA0C26F2C4F5DB84B52866C811C8E98794C0600E20000200000800004000040000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(E)-[3-[(4-bromo-5-methyl-3-nitro-pyrazol-1-yl)methyl]-4-methoxy-phenyl]methyleneamino]pyridine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(E)-[3-[(4-bromo-5-methyl-3-nitro-1-pyrazolyl)methyl]-4-methoxyphenyl]methylideneamino]-4-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[(<I>E</I>)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]pyridine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]pyridine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(E)-[3-[(4-bromanyl-5-methyl-3-nitro-pyrazol-1-yl)methyl]-4-methoxy-phenyl]methylideneamino]pyridine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(E)-[3-[(4-bromo-5-methyl-3-nitro-pyrazol-1-yl)methyl]-4-methoxy-benzylidene]amino]isonicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H17BrN6O4/c1-12-17(20)18(26(28)29)24-25(12)11-15-9-13(3-4-16(15)30-2)10-22-23-19(27)14-5-7-21-8-6-14/h3-10H,11H2,1-2H3,(H,23,27)/b22-10+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DRQUFWBBLXLIFZ-LSHDLFTRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 472.04947 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H17BrN6O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 473.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=NN1CC2=C(C=CC(=C2)C=NNC(=O)C3=CC=NC=C3)OC)[N+](=O)[O-])Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=NN1CC2=C(C=CC(=C2)/C=N/NC(=O)C3=CC=NC=C3)OC)[N+](=O)[O-])Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 127 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 472.04947 30 0 0 0 1 1 0 0 1 -1