[6-bromo-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]-(2-chlorophenyl)methanone;(2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]methanone;diiodo(methyl)-λ3-iodane;methane

C54H53BrCl2I3N11O9 — CID 157230131

About [6-bromo-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]-(2-chlorophenyl)methanone;(2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]methanone;diiodo(methyl)-λ3-iodane;methane

[6-bromo-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]-(2-chlorophenyl)methanone;(2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]methanone;diiodo(methyl)-λ3-iodane;methane (PubChem CID 157230131) has the molecular formula C54H53BrCl2I3N11O9 and a molecular weight of 1531.61 g/mol. Its IUPAC name is [6-bromo-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]-(2-chlorophenyl)methanone;(2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]methanone;diiodo(methyl)-λ3-iodane;methane.

Molecular Properties

• Compound Name: [6-bromo-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]-(2-chlorophenyl)methanone;(2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]methanone;diiodo(methyl)-λ3-iodane;methane
• PubChem CID: 157230131
• Molecular Formula: C54H53BrCl2I3N11O9
• Molecular Weight: 1531.61 g/mol
• Exact Mass: 1528.97
• IUPAC Name: [6-bromo-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]-(2-chlorophenyl)methanone;(2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]methanone;diiodo(methyl)-λ3-iodane;methane
• SMILES: C.CI(I)I.COc1ccc(Cn2nc(Nc3cc(Br)ncc3C(=O)c3ccccc3Cl)c([N+](=O)[O-])c2C)cc1.COc1ccc(Cn2nc(Nc3cc(N4CCOCC4)ncc3C(=O)c3ccccc3Cl)c([N+](=O)[O-])c2C)cc1
• InChI: InChI=1S/C28H27ClN6O5.C24H19BrClN5O4.CH3I3.CH4/c1-18-26(35(37)38)28(32-34(18)17-19-7-9-20(39-2)10-8-19)31-24-15-25(33-11-13-40-14-12-33)30-16-22(24)27(36)21-5-3-4-6-23(21)29;1-14-22(31(33)34)24(29-30(14)13-15-7-9-16(35-2)10-8-15)28-20-11-21(25)27-12-18(20)23(32)17-5-3-4-6-19(17)26;1-4(2)3;/h3-10,15-16H,11-14,17H2,1-2H3,(H,30,31,32);3-12H,13H2,1-2H3,(H,27,28,29);1H3;1H4
• InChIKey: ATZUANGTWNZJOF-UHFFFAOYSA-N
• XLogP: 14.42
• TPSA: 236.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1531.61
LogP ≤ 5	14.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-bromo-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]-(2-chlorophenyl)methanone;(2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]methanone;diiodo(methyl)-λ3-iodane;methane?

The IUPAC name of [6-bromo-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]-(2-chlorophenyl)methanone;(2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]methanone;diiodo(methyl)-λ3-iodane;methane (CID 157230131) is [6-bromo-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]-(2-chlorophenyl)methanone;(2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]methanone;diiodo(methyl)-λ3-iodane;methane.

What is the SMILES notation for [6-bromo-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]-(2-chlorophenyl)methanone;(2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]methanone;diiodo(methyl)-λ3-iodane;methane?

The canonical SMILES for [6-bromo-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]-(2-chlorophenyl)methanone;(2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]methanone;diiodo(methyl)-λ3-iodane;methane is C.CI(I)I.COc1ccc(Cn2nc(Nc3cc(Br)ncc3C(=O)c3ccccc3Cl)c([N+](=O)[O-])c2C)cc1.COc1ccc(Cn2nc(Nc3cc(N4CCOCC4)ncc3C(=O)c3ccccc3Cl)c([N+](=O)[O-])c2C)cc1.

What is the InChIKey of [6-bromo-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]-(2-chlorophenyl)methanone;(2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]methanone;diiodo(methyl)-λ3-iodane;methane?

The InChIKey is ATZUANGTWNZJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O5.C24H19BrClN5O4.CH3I3.CH4/c1-18-26(35(37)38)28(32-34(18)17-19-7-9-20(39-2)10-8-19)31-24-15-25(33-11-13-40-14-12-33)30-16-22(24)27(36)21-5-3-4-6-23(21)29;1-14-22(31(33)34)24(29-30(14)13-15-7-9-16(35-2)10-8-15)28-20-11-21(25)27-12-18(20)23(32)17-5-3-4-6-19(17)26;1-4(2)3;/h3-10,15-16H,11-14,17H2,1-2H3,(H,30,31,32);3-12H,13H2,1-2H3,(H,27,28,29);1H3;1H4.

What are the key properties of [6-bromo-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]-(2-chlorophenyl)methanone;(2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]methanone;diiodo(methyl)-λ3-iodane;methane?

[6-bromo-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]-(2-chlorophenyl)methanone;(2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]methanone;diiodo(methyl)-λ3-iodane;methane has a molecular weight of 1531.61 g/mol, XLogP of 14.42, 17 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [6-bromo-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]-(2-chlorophenyl)methanone;(2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]methanone;diiodo(methyl)-λ3-iodane;methane is sourced from PubChem (CID 157230131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).