2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]acetamide

C21H20F2N4O4 — CID 19516624

About 2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]acetamide

2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]acetamide (PubChem CID 19516624) has the molecular formula C21H20F2N4O4 and a molecular weight of 430.41 g/mol. Its IUPAC name is 2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]acetamide
• PubChem CID: 19516624
• Molecular Formula: C21H20F2N4O4
• Molecular Weight: 430.41 g/mol
• Exact Mass: 430.15
• IUPAC Name: 2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]acetamide
• SMILES: Cc1ccc(C)c(Oc2cc(NC(=O)Cn3nc(C)cc3C(F)F)cc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C21H20F2N4O4/c1-12-4-5-13(2)19(6-12)31-17-9-15(8-16(10-17)27(29)30)24-20(28)11-26-18(21(22)23)7-14(3)25-26/h4-10,21H,11H2,1-3H3,(H,24,28)
• InChIKey: TYGUTZGEYURPBG-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.41
LogP ≤ 5	5.09
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-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]acetamide?

The IUPAC name of 2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]acetamide (CID 19516624) is 2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]acetamide.

What is the SMILES notation for 2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]acetamide?

The canonical SMILES for 2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]acetamide is Cc1ccc(C)c(Oc2cc(NC(=O)Cn3nc(C)cc3C(F)F)cc([N+](=O)[O-])c2)c1.

What is the InChIKey of 2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]acetamide?

The InChIKey is TYGUTZGEYURPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O4/c1-12-4-5-13(2)19(6-12)31-17-9-15(8-16(10-17)27(29)30)24-20(28)11-26-18(21(22)23)7-14(3)25-26/h4-10,21H,11H2,1-3H3,(H,24,28).

What are the key properties of 2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]acetamide?

2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]acetamide has a molecular weight of 430.41 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]acetamide is sourced from PubChem (CID 19516624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).