2-(4-chloro-3-methylpyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide

C21H21ClN4O4 — CID 19521033

About 2-(4-chloro-3-methylpyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide

2-(4-chloro-3-methylpyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide (PubChem CID 19521033) has the molecular formula C21H21ClN4O4 and a molecular weight of 428.88 g/mol. Its IUPAC name is 2-(4-chloro-3-methylpyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chloro-3-methylpyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide
• PubChem CID: 19521033
• Molecular Formula: C21H21ClN4O4
• Molecular Weight: 428.88 g/mol
• Exact Mass: 428.13
• IUPAC Name: 2-(4-chloro-3-methylpyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide
• SMILES: Cc1cc(C)c(C)c(Oc2cc(NC(=O)Cn3cc(Cl)c(C)n3)cc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C21H21ClN4O4/c1-12-5-13(2)14(3)20(6-12)30-18-8-16(7-17(9-18)26(28)29)23-21(27)11-25-10-19(22)15(4)24-25/h5-10H,11H2,1-4H3,(H,23,27)
• InChIKey: YFOLMPKVHIUDFC-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.88
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-3-methylpyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide?

The IUPAC name of 2-(4-chloro-3-methylpyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide (CID 19521033) is 2-(4-chloro-3-methylpyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide.

What is the SMILES notation for 2-(4-chloro-3-methylpyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide?

The canonical SMILES for 2-(4-chloro-3-methylpyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide is Cc1cc(C)c(C)c(Oc2cc(NC(=O)Cn3cc(Cl)c(C)n3)cc([N+](=O)[O-])c2)c1.

What is the InChIKey of 2-(4-chloro-3-methylpyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide?

The InChIKey is YFOLMPKVHIUDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4/c1-12-5-13(2)14(3)20(6-12)30-18-8-16(7-17(9-18)26(28)29)23-21(27)11-25-10-19(22)15(4)24-25/h5-10H,11H2,1-4H3,(H,23,27).

What are the key properties of 2-(4-chloro-3-methylpyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide?

2-(4-chloro-3-methylpyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide has a molecular weight of 428.88 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-3-methylpyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide is sourced from PubChem (CID 19521033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).