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

C16H13Br2ClN6O3 — CID 19529658

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

N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide (PubChem CID 19529658) has the molecular formula C16H13Br2ClN6O3 and a molecular weight of 532.58 g/mol. Its IUPAC name is N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide
• PubChem CID: 19529658
• Molecular Formula: C16H13Br2ClN6O3
• Molecular Weight: 532.58 g/mol
• Exact Mass: 529.91
• IUPAC Name: N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide
• SMILES: Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1nn(Cc2ccccc2Cl)cc1Br
• InChI: InChI=1S/C16H13Br2ClN6O3/c1-9-14(18)16(25(27)28)22-24(9)8-13(26)20-15-11(17)7-23(21-15)6-10-4-2-3-5-12(10)19/h2-5,7H,6,8H2,1H3,(H,20,21,26)
• InChIKey: PHAZLAHCTHGFNV-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 107.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.58
LogP ≤ 5	4.16
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-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide?

The IUPAC name of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide (CID 19529658) is N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide.

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

The canonical SMILES for N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide is Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1nn(Cc2ccccc2Cl)cc1Br.

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

The InChIKey is PHAZLAHCTHGFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2ClN6O3/c1-9-14(18)16(25(27)28)22-24(9)8-13(26)20-15-11(17)7-23(21-15)6-10-4-2-3-5-12(10)19/h2-5,7H,6,8H2,1H3,(H,20,21,26).

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

N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide has a molecular weight of 532.58 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19529658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).