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

C16H14BrClN6O3 — CID 19529556

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

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide (PubChem CID 19529556) has the molecular formula C16H14BrClN6O3 and a molecular weight of 453.68 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide
• PubChem CID: 19529556
• Molecular Formula: C16H14BrClN6O3
• Molecular Weight: 453.68 g/mol
• Exact Mass: 452.00
• IUPAC Name: 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide
• SMILES: Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1ccn(Cc2ccc(Cl)cc2)n1
• InChI: InChI=1S/C16H14BrClN6O3/c1-10-15(17)16(24(26)27)21-23(10)9-14(25)19-13-6-7-22(20-13)8-11-2-4-12(18)5-3-11/h2-7H,8-9H2,1H3,(H,19,20,25)
• InChIKey: BLASJEZSPNZVNT-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 107.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.68
LogP ≤ 5	3.40
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 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide?

The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide (CID 19529556) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide.

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

The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide is Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1ccn(Cc2ccc(Cl)cc2)n1.

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

The InChIKey is BLASJEZSPNZVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN6O3/c1-10-15(17)16(24(26)27)21-23(10)9-14(25)19-13-6-7-22(20-13)8-11-2-4-12(18)5-3-11/h2-7H,8-9H2,1H3,(H,19,20,25).

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

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide has a molecular weight of 453.68 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 19529556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).