2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-phenoxy-5-pyridin-3-yloxyphenyl)acetamide

C23H18ClN5O5 — CID 3099438

About 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-phenoxy-5-pyridin-3-yloxyphenyl)acetamide

2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-phenoxy-5-pyridin-3-yloxyphenyl)acetamide (PubChem CID 3099438) has the molecular formula C23H18ClN5O5 and a molecular weight of 479.88 g/mol. Its IUPAC name is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-phenoxy-5-pyridin-3-yloxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-phenoxy-5-pyridin-3-yloxyphenyl)acetamide
• PubChem CID: 3099438
• Molecular Formula: C23H18ClN5O5
• Molecular Weight: 479.88 g/mol
• Exact Mass: 479.10
• IUPAC Name: 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-phenoxy-5-pyridin-3-yloxyphenyl)acetamide
• SMILES: Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1cc(Oc2ccccc2)cc(Oc2cccnc2)c1
• InChI: InChI=1S/C23H18ClN5O5/c1-15-22(24)23(29(31)32)27-28(15)14-21(30)26-16-10-19(33-17-6-3-2-4-7-17)12-20(11-16)34-18-8-5-9-25-13-18/h2-13H,14H2,1H3,(H,26,30)
• InChIKey: JWNQSGQVEIFRMV-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 121.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.88
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-phenoxy-5-pyridin-3-yloxyphenyl)acetamide?

The IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-phenoxy-5-pyridin-3-yloxyphenyl)acetamide (CID 3099438) is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-phenoxy-5-pyridin-3-yloxyphenyl)acetamide.

What is the SMILES notation for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-phenoxy-5-pyridin-3-yloxyphenyl)acetamide?

The canonical SMILES for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-phenoxy-5-pyridin-3-yloxyphenyl)acetamide is Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1cc(Oc2ccccc2)cc(Oc2cccnc2)c1.

What is the InChIKey of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-phenoxy-5-pyridin-3-yloxyphenyl)acetamide?

The InChIKey is JWNQSGQVEIFRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O5/c1-15-22(24)23(29(31)32)27-28(15)14-21(30)26-16-10-19(33-17-6-3-2-4-7-17)12-20(11-16)34-18-8-5-9-25-13-18/h2-13H,14H2,1H3,(H,26,30).

What are the key properties of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-phenoxy-5-pyridin-3-yloxyphenyl)acetamide?

2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-phenoxy-5-pyridin-3-yloxyphenyl)acetamide has a molecular weight of 479.88 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-phenoxy-5-pyridin-3-yloxyphenyl)acetamide is sourced from PubChem (CID 3099438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).