N-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide

C20H22BrN7O4 — CID 3537436

About N-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide

N-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide (PubChem CID 3537436) has the molecular formula C20H22BrN7O4 and a molecular weight of 504.35 g/mol. Its IUPAC name is N-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
• PubChem CID: 3537436
• Molecular Formula: C20H22BrN7O4
• Molecular Weight: 504.35 g/mol
• Exact Mass: 503.09
• IUPAC Name: N-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
• SMILES: COc1ccc(C=NNC(=O)Cn2nc([N+](=O)[O-])cc2C)cc1Cn1nc(C)c(Br)c1C
• InChI: InChI=1S/C20H22BrN7O4/c1-12-7-18(28(30)31)25-26(12)11-19(29)23-22-9-15-5-6-17(32-4)16(8-15)10-27-14(3)20(21)13(2)24-27/h5-9H,10-11H2,1-4H3,(H,23,29)
• InChIKey: LRCHUIJPVCMINL-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 129.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.35
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?

The IUPAC name of N-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide (CID 3537436) is N-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide.

What is the SMILES notation for N-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?

The canonical SMILES for N-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide is COc1ccc(C=NNC(=O)Cn2nc([N+](=O)[O-])cc2C)cc1Cn1nc(C)c(Br)c1C.

What is the InChIKey of N-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?

The InChIKey is LRCHUIJPVCMINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN7O4/c1-12-7-18(28(30)31)25-26(12)11-19(29)23-22-9-15-5-6-17(32-4)16(8-15)10-27-14(3)20(21)13(2)24-27/h5-9H,10-11H2,1-4H3,(H,23,29).

What are the key properties of N-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide?

N-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide has a molecular weight of 504.35 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 3537436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).