2-[[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromo-6-nitrophenol

C21H18BrN9O3 — CID 3333661

About 2-[[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromo-6-nitrophenol

2-[[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromo-6-nitrophenol (PubChem CID 3333661) has the molecular formula C21H18BrN9O3 and a molecular weight of 524.34 g/mol. Its IUPAC name is 2-[[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromo-6-nitrophenol.

Molecular Properties

• Compound Name: 2-[[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromo-6-nitrophenol
• PubChem CID: 3333661
• Molecular Formula: C21H18BrN9O3
• Molecular Weight: 524.34 g/mol
• Exact Mass: 523.07
• IUPAC Name: 2-[[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromo-6-nitrophenol
• SMILES: Cc1cc(C)n(-c2nc(NN=Cc3cc(Br)cc([N+](=O)[O-])c3O)nc(Nc3ccccc3)n2)n1
• InChI: InChI=1S/C21H18BrN9O3/c1-12-8-13(2)30(29-12)21-26-19(24-16-6-4-3-5-7-16)25-20(27-21)28-23-11-14-9-15(22)10-17(18(14)32)31(33)34/h3-11,32H,1-2H3,(H2,24,25,26,27,28)
• InChIKey: CZCVGKBZRBSLAL-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 156.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.34
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 2-[[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromo-6-nitrophenol?

The IUPAC name of 2-[[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromo-6-nitrophenol (CID 3333661) is 2-[[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromo-6-nitrophenol.

What is the SMILES notation for 2-[[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromo-6-nitrophenol?

The canonical SMILES for 2-[[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromo-6-nitrophenol is Cc1cc(C)n(-c2nc(NN=Cc3cc(Br)cc([N+](=O)[O-])c3O)nc(Nc3ccccc3)n2)n1.

What is the InChIKey of 2-[[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromo-6-nitrophenol?

The InChIKey is CZCVGKBZRBSLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN9O3/c1-12-8-13(2)30(29-12)21-26-19(24-16-6-4-3-5-7-16)25-20(27-21)28-23-11-14-9-15(22)10-17(18(14)32)31(33)34/h3-11,32H,1-2H3,(H2,24,25,26,27,28).

What are the key properties of 2-[[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromo-6-nitrophenol?

2-[[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromo-6-nitrophenol has a molecular weight of 524.34 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromo-6-nitrophenol is sourced from PubChem (CID 3333661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).