3-bromo-5-nitropyridin-2-amine;4,5-dimethyl-N-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-3-carboxamide;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;methane;5-nitro-3-(2-phenylethynyl)pyridin-2-amine;5-nitro-2-phenyl-1H-pyrrolo[2,3-b]pyridine;2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-amine;2,2,2-trifluoro-N-[5-nitro-3-(2-phenylethynyl)-2-pyridinyl]acetamide

C85H70BrF3N22O12 — CID 163723372

About 3-bromo-5-nitropyridin-2-amine;4,5-dimethyl-N-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-3-carboxamide;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;methane;5-nitro-3-(2-phenylethynyl)pyridin-2-amine;5-nitro-2-phenyl-1H-pyrrolo[2,3-b]pyridine;2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-amine;2,2,2-trifluoro-N-[5-nitro-3-(2-phenylethynyl)-2-pyridinyl]acetamide

3-bromo-5-nitropyridin-2-amine;4,5-dimethyl-N-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-3-carboxamide;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;methane;5-nitro-3-(2-phenylethynyl)pyridin-2-amine;5-nitro-2-phenyl-1H-pyrrolo[2,3-b]pyridine;2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-amine;2,2,2-trifluoro-N-[5-nitro-3-(2-phenylethynyl)-2-pyridinyl]acetamide (PubChem CID 163723372) has the molecular formula C85H70BrF3N22O12 and a molecular weight of 1728.53 g/mol. Its IUPAC name is 3-bromo-5-nitropyridin-2-amine;4,5-dimethyl-N-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-3-carboxamide;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;methane;5-nitro-3-(2-phenylethynyl)pyridin-2-amine;5-nitro-2-phenyl-1H-pyrrolo[2,3-b]pyridine;2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-amine;2,2,2-trifluoro-N-[5-nitro-3-(2-phenylethynyl)-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 3-bromo-5-nitropyridin-2-amine;4,5-dimethyl-N-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-3-carboxamide;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;methane;5-nitro-3-(2-phenylethynyl)pyridin-2-amine;5-nitro-2-phenyl-1H-pyrrolo[2,3-b]pyridine;2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-amine;2,2,2-trifluoro-N-[5-nitro-3-(2-phenylethynyl)-2-pyridinyl]acetamide
• PubChem CID: 163723372
• Molecular Formula: C85H70BrF3N22O12
• Molecular Weight: 1728.53 g/mol
• Exact Mass: 1726.47
• IUPAC Name: 3-bromo-5-nitropyridin-2-amine;4,5-dimethyl-N-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-3-carboxamide;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;methane;5-nitro-3-(2-phenylethynyl)pyridin-2-amine;5-nitro-2-phenyl-1H-pyrrolo[2,3-b]pyridine;2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-amine;2,2,2-trifluoro-N-[5-nitro-3-(2-phenylethynyl)-2-pyridinyl]acetamide
• SMILES: C.Cc1[nH]nc(C(=O)Nc2cnc3[nH]c(-c4ccccc4)cc3c2)c1C.Cc1[nH]nc(C(=O)O)c1C.Nc1cnc2[nH]c(-c3ccccc3)cc2c1.Nc1ncc([N+](=O)[O-])cc1Br.Nc1ncc([N+](=O)[O-])cc1C#Cc1ccccc1.O=C(Nc1ncc([N+](=O)[O-])cc1C#Cc1ccccc1)C(F)(F)F.O=[N+]([O-])c1cnc2[nH]c(-c3ccccc3)cc2c1
• InChI: InChI=1S/C19H17N5O.C15H8F3N3O3.2C13H9N3O2.C13H11N3.C6H8N2O2.C5H4BrN3O2.CH4/c1-11-12(2)23-24-17(11)19(25)21-15-8-14-9-16(22-18(14)20-10-15)13-6-4-3-5-7-13;16-15(17,18)14(22)20-13-11(8-12(9-19-13)21(23)24)7-6-10-4-2-1-3-5-10;17-16(18)11-6-10-7-12(15-13(10)14-8-11)9-4-2-1-3-5-9;14-13-11(8-12(9-15-13)16(17)18)7-6-10-4-2-1-3-5-10;14-11-6-10-7-12(16-13(10)15-8-11)9-4-2-1-3-5-9;1-3-4(2)7-8-5(3)6(9)10;6-4-1-3(9(10)11)2-8-5(4)7;/h3-10H,1-2H3,(H,20,22)(H,21,25)(H,23,24);1-5,8-9H,(H,19,20,22);1-8H,(H,14,15);1-5,8-9H,(H2,14,15);1-8H,14H2,(H,15,16);1-2H3,(H,7,8)(H,9,10);1-2H,(H2,7,8);1H4
• InChIKey: KTMOUSQIYMTACN-UHFFFAOYSA-N
• XLogP: 17.33
• TPSA: 528.19 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1728.53
LogP ≤ 5	17.33
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-nitropyridin-2-amine;4,5-dimethyl-N-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-3-carboxamide;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;methane;5-nitro-3-(2-phenylethynyl)pyridin-2-amine;5-nitro-2-phenyl-1H-pyrrolo[2,3-b]pyridine;2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-amine;2,2,2-trifluoro-N-[5-nitro-3-(2-phenylethynyl)-2-pyridinyl]acetamide?

The IUPAC name of 3-bromo-5-nitropyridin-2-amine;4,5-dimethyl-N-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-3-carboxamide;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;methane;5-nitro-3-(2-phenylethynyl)pyridin-2-amine;5-nitro-2-phenyl-1H-pyrrolo[2,3-b]pyridine;2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-amine;2,2,2-trifluoro-N-[5-nitro-3-(2-phenylethynyl)-2-pyridinyl]acetamide (CID 163723372) is 3-bromo-5-nitropyridin-2-amine;4,5-dimethyl-N-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-3-carboxamide;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;methane;5-nitro-3-(2-phenylethynyl)pyridin-2-amine;5-nitro-2-phenyl-1H-pyrrolo[2,3-b]pyridine;2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-amine;2,2,2-trifluoro-N-[5-nitro-3-(2-phenylethynyl)-2-pyridinyl]acetamide.

What is the SMILES notation for 3-bromo-5-nitropyridin-2-amine;4,5-dimethyl-N-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-3-carboxamide;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;methane;5-nitro-3-(2-phenylethynyl)pyridin-2-amine;5-nitro-2-phenyl-1H-pyrrolo[2,3-b]pyridine;2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-amine;2,2,2-trifluoro-N-[5-nitro-3-(2-phenylethynyl)-2-pyridinyl]acetamide?

The canonical SMILES for 3-bromo-5-nitropyridin-2-amine;4,5-dimethyl-N-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-3-carboxamide;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;methane;5-nitro-3-(2-phenylethynyl)pyridin-2-amine;5-nitro-2-phenyl-1H-pyrrolo[2,3-b]pyridine;2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-amine;2,2,2-trifluoro-N-[5-nitro-3-(2-phenylethynyl)-2-pyridinyl]acetamide is C.Cc1[nH]nc(C(=O)Nc2cnc3[nH]c(-c4ccccc4)cc3c2)c1C.Cc1[nH]nc(C(=O)O)c1C.Nc1cnc2[nH]c(-c3ccccc3)cc2c1.Nc1ncc([N+](=O)[O-])cc1Br.Nc1ncc([N+](=O)[O-])cc1C#Cc1ccccc1.O=C(Nc1ncc([N+](=O)[O-])cc1C#Cc1ccccc1)C(F)(F)F.O=[N+]([O-])c1cnc2[nH]c(-c3ccccc3)cc2c1.

What is the InChIKey of 3-bromo-5-nitropyridin-2-amine;4,5-dimethyl-N-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-3-carboxamide;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;methane;5-nitro-3-(2-phenylethynyl)pyridin-2-amine;5-nitro-2-phenyl-1H-pyrrolo[2,3-b]pyridine;2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-amine;2,2,2-trifluoro-N-[5-nitro-3-(2-phenylethynyl)-2-pyridinyl]acetamide?

The InChIKey is KTMOUSQIYMTACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O.C15H8F3N3O3.2C13H9N3O2.C13H11N3.C6H8N2O2.C5H4BrN3O2.CH4/c1-11-12(2)23-24-17(11)19(25)21-15-8-14-9-16(22-18(14)20-10-15)13-6-4-3-5-7-13;16-15(17,18)14(22)20-13-11(8-12(9-19-13)21(23)24)7-6-10-4-2-1-3-5-10;17-16(18)11-6-10-7-12(15-13(10)14-8-11)9-4-2-1-3-5-9;14-13-11(8-12(9-15-13)16(17)18)7-6-10-4-2-1-3-5-10;14-11-6-10-7-12(16-13(10)15-8-11)9-4-2-1-3-5-9;1-3-4(2)7-8-5(3)6(9)10;6-4-1-3(9(10)11)2-8-5(4)7;/h3-10H,1-2H3,(H,20,22)(H,21,25)(H,23,24);1-5,8-9H,(H,19,20,22);1-8H,(H,14,15);1-5,8-9H,(H2,14,15);1-8H,14H2,(H,15,16);1-2H3,(H,7,8)(H,9,10);1-2H,(H2,7,8);1H4.

What are the key properties of 3-bromo-5-nitropyridin-2-amine;4,5-dimethyl-N-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-3-carboxamide;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;methane;5-nitro-3-(2-phenylethynyl)pyridin-2-amine;5-nitro-2-phenyl-1H-pyrrolo[2,3-b]pyridine;2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-amine;2,2,2-trifluoro-N-[5-nitro-3-(2-phenylethynyl)-2-pyridinyl]acetamide?

3-bromo-5-nitropyridin-2-amine;4,5-dimethyl-N-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-3-carboxamide;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;methane;5-nitro-3-(2-phenylethynyl)pyridin-2-amine;5-nitro-2-phenyl-1H-pyrrolo[2,3-b]pyridine;2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-amine;2,2,2-trifluoro-N-[5-nitro-3-(2-phenylethynyl)-2-pyridinyl]acetamide has a molecular weight of 1728.53 g/mol, XLogP of 17.33, 11 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-nitropyridin-2-amine;4,5-dimethyl-N-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-3-carboxamide;4,5-dimethyl-1H-pyrazole-3-carboxylic acid;methane;5-nitro-3-(2-phenylethynyl)pyridin-2-amine;5-nitro-2-phenyl-1H-pyrrolo[2,3-b]pyridine;2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-amine;2,2,2-trifluoro-N-[5-nitro-3-(2-phenylethynyl)-2-pyridinyl]acetamide is sourced from PubChem (CID 163723372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).