N-[2-[(3-bromophenyl)methylideneamino]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

C16H18BrN5O3 — CID 17025313

About N-[2-[(3-bromophenyl)methylideneamino]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

N-[2-[(3-bromophenyl)methylideneamino]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 17025313) has the molecular formula C16H18BrN5O3 and a molecular weight of 408.26 g/mol. Its IUPAC name is N-[2-[(3-bromophenyl)methylideneamino]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[2-[(3-bromophenyl)methylideneamino]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
• PubChem CID: 17025313
• Molecular Formula: C16H18BrN5O3
• Molecular Weight: 408.26 g/mol
• Exact Mass: 407.06
• IUPAC Name: N-[2-[(3-bromophenyl)methylideneamino]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
• SMILES: Cc1nn(CC(=O)NCC/N=C/c2cccc(Br)c2)c(C)c1[N+](=O)[O-]
• InChI: InChI=1S/C16H18BrN5O3/c1-11-16(22(24)25)12(2)21(20-11)10-15(23)19-7-6-18-9-13-4-3-5-14(17)8-13/h3-5,8-9H,6-7,10H2,1-2H3,(H,19,23)/b18-9+
• InChIKey: PRYIXFVVLZJAQX-GIJQJNRQSA-N
• XLogP: 2.41
• TPSA: 102.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.26
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 N-[2-[(3-bromophenyl)methylideneamino]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?

The IUPAC name of N-[2-[(3-bromophenyl)methylideneamino]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (CID 17025313) is N-[2-[(3-bromophenyl)methylideneamino]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.

What is the SMILES notation for N-[2-[(3-bromophenyl)methylideneamino]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?

The canonical SMILES for N-[2-[(3-bromophenyl)methylideneamino]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is Cc1nn(CC(=O)NCC/N=C/c2cccc(Br)c2)c(C)c1[N+](=O)[O-].

What is the InChIKey of N-[2-[(3-bromophenyl)methylideneamino]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?

The InChIKey is PRYIXFVVLZJAQX-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H18BrN5O3/c1-11-16(22(24)25)12(2)21(20-11)10-15(23)19-7-6-18-9-13-4-3-5-14(17)8-13/h3-5,8-9H,6-7,10H2,1-2H3,(H,19,23)/b18-9+.

What are the key properties of N-[2-[(3-bromophenyl)methylideneamino]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?

N-[2-[(3-bromophenyl)methylideneamino]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 408.26 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3-bromophenyl)methylideneamino]ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 17025313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).