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

C16H19BrN6O3 — CID 3831465

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

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(1-methylpyrrolidin-2-yl)-2-pyridinyl]acetamide (PubChem CID 3831465) has the molecular formula C16H19BrN6O3 and a molecular weight of 423.27 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(1-methylpyrrolidin-2-yl)-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(1-methylpyrrolidin-2-yl)-2-pyridinyl]acetamide
• PubChem CID: 3831465
• Molecular Formula: C16H19BrN6O3
• Molecular Weight: 423.27 g/mol
• Exact Mass: 422.07
• IUPAC Name: 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(1-methylpyrrolidin-2-yl)-2-pyridinyl]acetamide
• SMILES: Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1ncccc1C1CCCN1C
• InChI: InChI=1S/C16H19BrN6O3/c1-10-14(17)16(23(25)26)20-22(10)9-13(24)19-15-11(5-3-7-18-15)12-6-4-8-21(12)2/h3,5,7,12H,4,6,8-9H2,1-2H3,(H,18,19,24)
• InChIKey: GYSBPRNPMCEKJM-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 106.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.27
LogP ≤ 5	2.66
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-[3-(1-methylpyrrolidin-2-yl)-2-pyridinyl]acetamide?

The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(1-methylpyrrolidin-2-yl)-2-pyridinyl]acetamide (CID 3831465) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(1-methylpyrrolidin-2-yl)-2-pyridinyl]acetamide.

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

The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(1-methylpyrrolidin-2-yl)-2-pyridinyl]acetamide is Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1ncccc1C1CCCN1C.

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

The InChIKey is GYSBPRNPMCEKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN6O3/c1-10-14(17)16(23(25)26)20-22(10)9-13(24)19-15-11(5-3-7-18-15)12-6-4-8-21(12)2/h3,5,7,12H,4,6,8-9H2,1-2H3,(H,18,19,24).

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

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(1-methylpyrrolidin-2-yl)-2-pyridinyl]acetamide has a molecular weight of 423.27 g/mol, XLogP of 2.66, 5 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-[3-(1-methylpyrrolidin-2-yl)-2-pyridinyl]acetamide is sourced from PubChem (CID 3831465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).