N-[3-bromo-1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide

C16H13BrCl2N6O3 — CID 1223575

About N-[3-bromo-1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide

N-[3-bromo-1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide (PubChem CID 1223575) has the molecular formula C16H13BrCl2N6O3 and a molecular weight of 488.13 g/mol. Its IUPAC name is N-[3-bromo-1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[3-bromo-1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
• PubChem CID: 1223575
• Molecular Formula: C16H13BrCl2N6O3
• Molecular Weight: 488.13 g/mol
• Exact Mass: 485.96
• IUPAC Name: N-[3-bromo-1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
• SMILES: Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1cn(Cc2ccc(Cl)cc2)nc1Br
• InChI: InChI=1S/C16H13BrCl2N6O3/c1-9-14(19)16(25(27)28)22-24(9)8-13(26)20-12-7-23(21-15(12)17)6-10-2-4-11(18)5-3-10/h2-5,7H,6,8H2,1H3,(H,20,26)
• InChIKey: NJPQKJLZIAUTCN-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 107.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.13
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-bromo-1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide?

The IUPAC name of N-[3-bromo-1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide (CID 1223575) is N-[3-bromo-1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide.

What is the SMILES notation for N-[3-bromo-1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide?

The canonical SMILES for N-[3-bromo-1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide is Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1cn(Cc2ccc(Cl)cc2)nc1Br.

What is the InChIKey of N-[3-bromo-1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide?

The InChIKey is NJPQKJLZIAUTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrCl2N6O3/c1-9-14(19)16(25(27)28)22-24(9)8-13(26)20-12-7-23(21-15(12)17)6-10-2-4-11(18)5-3-10/h2-5,7H,6,8H2,1H3,(H,20,26).

What are the key properties of N-[3-bromo-1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide?

N-[3-bromo-1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide has a molecular weight of 488.13 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-bromo-1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 1223575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).