11578610 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 35 17 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 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 17 17 18 19 19 19 21 21 22 24 25 25 27 27 28 29 29 29 23 24 16 20 11 16 30 7 14 22 23 20 29 37 22 27 26 12 13 15 19 17 20 16 21 18 31 18 32 26 33 34 35 23 36 24 25 28 38 28 39 40 41 42 43 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 3 1 2 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 5.2423 8.6254 7.1962 3.732 5.4641 7.1391 6.8301 2.866 8.2981 5.4641 5.4641 6.3301 4.5981 6.3301 6.3301 6.3301 4.5981 5.4641 7.1962 3.732 5.5211 8.0902 5.8301 8.8334 9.7844 5.4641 9.2492 9.9923 2 4.9272 6.8671 4.0611 7.5062 7.7331 6.8862 4.9315 2.866 10.2452 9.3781 10.582 2.31 1.4631 1.69 4.4239 4.0021 0.5761 0.5761 0.5761 2.6639 3.6149 -0.9239 1.3767 -4.4239 -0.4239 -0.9239 -0.9239 2.0761 -1.9239 1.0761 -1.9239 -2.4239 -0.4239 -0.4239 2.6639 2.3548 3.6149 3.024 2.715 -3.4239 1.0677 1.7368 -0.4239 0.8861 -2.2339 -2.2339 -0.9609 -0.1139 0.113 2.4723 -1.5439 3.1298 0.4612 1.5452 0.113 -0.1139 -0.9609 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 9 9 11 11 12 13 14 15 17 21 22 24 25 27 7 14 23 22 27 12 13 15 17 21 18 18 23 24 25 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 672 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371C07BB0000410000000000000000000000001600000003C400000000000000001F000001E02580000013C0AC19E243FF092C81000BA0737777400B284293707241DD8A1B866F888E0FAC1DFF1D4A588688E02C8CBEF1C88408E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-2-(3-chloro-2-pyridyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-2-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-pyrazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-2-(3-chloropyridin-2-yl)-<I>N</I>-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-2-(3-chloropyridin-2-yl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromanyl-2-(3-chloranylpyridin-2-yl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-2-(3-chloro-2-pyridyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]pyrazole-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H14BrClN6O2/c1-10-6-11(9-22)7-12(18(28)23-2)16(10)25-19(29)14-8-15(20)26-27(14)17-13(21)4-3-5-24-17/h3-8H,1-2H3,(H,23,28)(H,25,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DVBUIBGJRQBEDP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 472.00501 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H14BrClN6O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 473.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC(=C1NC(=O)C2=CC(=NN2C3=C(C=CC=N3)Cl)Br)C(=O)NC)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC(=C1NC(=O)C2=CC(=NN2C3=C(C=CC=N3)Cl)Br)C(=O)NC)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 113 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 472.00501 29 0 0 0 0 0 0 0 1 -1